3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

C12H10ClN3O3 — CID 19580056

IUPAC3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C12H10ClN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyTWVGGGWFDGMLEB-UHFFFAOYSA-N
MW279.68 g/mol
LogP2.02
Rot. Bonds3

About 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid

3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19580056) has the molecular formula C12H10ClN3O3 and a molecular weight of 279.68 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
PubChem CID19580056
Molecular FormulaC12H10ClN3O3
Molecular Weight279.68 g/mol
Exact Mass279.04
IUPAC Name3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)O
InChIInChI=1S/C12H10ClN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyTWVGGGWFDGMLEB-UHFFFAOYSA-N
XLogP2.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.68
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843033
5-(2-Chlorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid
CID 1474570
3-[(3-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 4056301
1-{2-[(2,6-dichlorophenyl)amino]-2-oxoethyl}-1H-pyrazole-3-carboxylic acid
CID 19502069
1-(4-Chlorophenyl)-3-methyl-1H-pyrazole-5-carboxylic acid
CID 2769596
3-[(3-bromoanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylic acid
CID 3287497
1-(2-chlorophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid
CID 60769399
5-[(3-Chlorophenyl)methyl-(2-methylpropyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 136556447
ethyl 3-[(4-fluoroanilino)carbonyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 843025
3-{[(3-fluorobenzyl)amino]carbonyl}-1-methyl-1H-pyrazole-5-carboxylic acid
CID 4067658
3-[(4-Fluorophenyl)methylcarbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 4415444
ethyl 3-[(3-fluorophenyl)carbamoyl]-1-methyl-1H-pyrazole-5-carboxylate
CID 4765088

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid (CID 19580056) is 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is Cn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)O.
What is the InChIKey of 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is TWVGGGWFDGMLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3/c1-16-10(12(18)19)6-9(15-16)11(17)14-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid?
3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 279.68 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19580056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).