3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

C13H12ClN3O3 — CID 19498199

IUPAC3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2nn(C)cc2C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-7-3-4-8(5-10(7)14)15-12(18)11-9(13(19)20)6-17(2)16-11/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyYCGKRWQNDZGLMQ-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.33
Rot. Bonds3

About 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid

3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19498199) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19498199
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1ccc(NC(=O)c2nn(C)cc2C(=O)O)cc1Cl
InChIInChI=1S/C13H12ClN3O3/c1-7-3-4-8(5-10(7)14)15-12(18)11-9(13(19)20)6-17(2)16-11/h3-6H,1-2H3,(H,15,18)(H,19,20)
InChIKeyYCGKRWQNDZGLMQ-UHFFFAOYSA-N
XLogP2.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
1-methyl-3-[(4-propan-2-ylphenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 19496540
3-[(2,6-dimethylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496533
1-methyl-3-N,4-N-bis(4-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097610
1-methyl-3-N,4-N-bis(3-methylphenyl)pyrazole-3,4-dicarboxamide
CID 29097602
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 835667
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490113
N-(3-chloro-4-methylphenyl)-3-methylimidazole-4-carboxamide
CID 110859280
3-(hydrazinecarbonyl)-1-methylpyrazole-4-carboxylic acid
CID 25252406
N-(3-chloro-4-methylphenyl)-1-propylpyrazole-3-carboxamide
CID 35534416
2-[3-[(3-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500163
N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866916

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19498199) is 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1ccc(NC(=O)c2nn(C)cc2C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is YCGKRWQNDZGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7-3-4-8(5-10(7)14)15-12(18)11-9(13(19)20)6-17(2)16-11/h3-6H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid?
3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 293.71 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19498199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).