4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

C12H9Cl2N3O3 — CID 19496071

IUPAC4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H9Cl2N3O3/c1-17-10(12(19)20)7(5-15-17)11(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyLXSQLDBOROTTQW-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.68
Rot. Bonds3

About 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19496071) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19496071
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(C(=O)Nc2ccc(Cl)cc2Cl)c1C(=O)O
InChIInChI=1S/C12H9Cl2N3O3/c1-17-10(12(19)20)7(5-15-17)11(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20)
InChIKeyLXSQLDBOROTTQW-UHFFFAOYSA-N
XLogP2.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496248
4-[[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496378
N-(2,5-dichlorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 110864104
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
N-(2-amino-4-chlorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 28776782
2-[(2,4-dichlorophenyl)carbamoyl]benzoic acid
CID 3883439
1-methyl-4-[[2-(trifluoromethyl)phenyl]carbamoyl]pyrazole-5-carboxylic acid
CID 19496083
4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406013
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
4-[(2,4-dichlorobenzoyl)amino]-1-methyl-N-(2-methylpropyl)pyrazole-5-carboxamide
CID 19342029
N-(2,4-dichlorophenyl)-5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carboxamide
CID 24671988
6-[(2,4-dichlorophenyl)carbamoyl]-2-methylpyridine-3-carboxylic acid
CID 43453082

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19496071) is 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(C(=O)Nc2ccc(Cl)cc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is LXSQLDBOROTTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-17-10(12(19)20)7(5-15-17)11(18)16-9-3-2-6(13)4-8(9)14/h2-5H,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19496071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).