1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-phenyl-

Name: 1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-phenyl-
SKU: ACM947955
Rating: 5 (1 reviews)

CAS

947-95-5

Catalog Number

ACM947955

Category

Other Products

Molecular Weight

220.655

Molecular Formula

C₁₁H₉ClN₂O

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Specification

Synonyms

433853_ALDRICH, ZINC00035783, ALBB-004688, CID613027, SBB000598, 5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde, 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde, Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-, 1H-Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-, 947-95-5

IUPAC Name

5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde

Canonical SMILES

CC1=NN(C(=C1C=O)Cl)C2=CC=CC=C2

InChI Key

DKZPJLZXLKAMDO-UHFFFAOYSA-N

Boiling Point

356.1ºC at 760 mmHg

Melting Point

145-148ºC(lit.)

Flash Point

169.2ºC

Density

1.26 g/cm³

Appearance

white powder.

Exact Mass

220.04000

Hazard Statements

Xi: Irritant;

H-Bond Acceptor

H-Bond Donor

Safety Description

26-36

WGK Germany

What is the molecular formula of the compound with the PubChem CID 613027?

The molecular formula is C11H9ClN2O.

What are the synonyms for the compound with PubChem CID 613027?

Some synonyms include 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde and 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde.

When was the compound first created?

The compound was first created on March 27, 2005.

What is the molecular weight of the compound?

The molecular weight is 220.65 g/mol.

What is the InChIKey for the compound?

The InChIKey is DKZPJLZXLKAMDO-UHFFFAOYSA-N.

How many hydrogen bond acceptor counts does the compound have?

The compound has 2 hydrogen bond acceptor counts.

What is the exact mass of the compound?

The exact mass is 220.0403406 g/mol.

How many rotatable bond counts does the compound have?

The compound has 2 rotatable bond counts.

Is the compound canonicalized?

Yes, the compound is canonicalized.

What is the topological polar surface area of the compound?

The topological polar surface area is 34.9 Å2.

Upstream Synthesis Route 1

1131-17-5
33513-42-7

947-95-5

Reference: [1]Barreiro, Eliezer J.; Camara, Celso A.; Verli, Hugo; Brazil-Más, Leonora; Castro, Newton G.; Cintra, Wagner M.; Aracava, Yasco; Rodrigues, Carlos R.; Fraga, Carlos A. M.
[Journal of Medicinal Chemistry, 2003, vol. 46, # 7, p. 1144 - 1152]
[2]Popov, Aleksandr V.; Kobelevskaya, Valentina A.; Larina, Ludmila I.; Rozentsveig, Igor B.
[Arkivoc, 2019, vol. 2019, # 6, p. 1 - 14]
[3]Echevarria, Aurea; Elguero, Jose; Meutermans, Wim
[Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 957 - 960]

Downstream Synthesis Route 1

947-95-5
68-11-1

24086-27-9

Reference: [1]Kvitko,I.Ya.
[Chemistry of Heterocyclic Compounds, 1969, vol. 5, p. 567][Khimiya Geterotsiklicheskikh Soedinenii, 1969, vol. 5, # 4, p. 760 - 761]
[2]Koshelev,Yu.N. et al.
[Journal of Organic Chemistry USSR (English Translation), 1972, vol. 8, p. 1789 - 1793][Zhurnal Organicheskoi Khimii, 1972, vol. 8, # 8, p. 1750 - 1754]