1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid

C12H9ClN4O3S — CID 2117494

IUPAC1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid
SMILESNC(=S)n1ncc(C(=O)O)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H9ClN4O3S/c13-8-4-2-1-3-6(8)10(18)16-9-7(11(19)20)5-15-17(9)12(14)21/h1-5H,(H2,14,21)(H,16,18)(H,19,20)
InChIKeyKOTLAYVARXSPHM-UHFFFAOYSA-N
MW324.75 g/mol
LogP1.58
Rot. Bonds3

About 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid

1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid (PubChem CID 2117494) has the molecular formula C12H9ClN4O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid
PubChem CID2117494
Molecular FormulaC12H9ClN4O3S
Molecular Weight324.75 g/mol
Exact Mass324.01
IUPAC Name1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid
SMILESNC(=S)n1ncc(C(=O)O)c1NC(=O)c1ccccc1Cl
InChIInChI=1S/C12H9ClN4O3S/c13-8-4-2-1-3-6(8)10(18)16-9-7(11(19)20)5-15-17(9)12(14)21/h1-5H,(H2,14,21)(H,16,18)(H,19,20)
InChIKeyKOTLAYVARXSPHM-UHFFFAOYSA-N
XLogP1.58
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-[(2,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 2807863
Ethyl 5-amino-1-(2-chlorobenzoyl)pyrazole-4-carboxylate
CID 2117492
5-[(2-Chloro-4,5-difluorobenzoyl)amino]pyrazole-1-carboxylic acid
CID 69507936
Methyl 6-(2-chloro-6-fluorophenyl)-5,7-dihydroxypyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 136036945
6-(4-chloro-2-fluorophenyl)-7-hydroxy-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 175364564
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-chloro-6-fluorobenzamide
CID 79499455
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-chloro-4-fluorobenzamide
CID 79499742
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-chloro-3-fluorobenzamide
CID 81454168
Ethyl 5-[(2-chloro-6-fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108738796
5-[(3-Fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 110483243
5-[(2-Fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 110483256
5-[(4-Fluorobenzoyl)amino]-1-methylpyrazole-4-carboxylic acid
CID 110483271

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid?
The IUPAC name of 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid (CID 2117494) is 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid is NC(=S)n1ncc(C(=O)O)c1NC(=O)c1ccccc1Cl.
What is the InChIKey of 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid?
The InChIKey is KOTLAYVARXSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3S/c13-8-4-2-1-3-6(8)10(18)16-9-7(11(19)20)5-15-17(9)12(14)21/h1-5H,(H2,14,21)(H,16,18)(H,19,20).
What are the key properties of 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid?
1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid has a molecular weight of 324.75 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-5-[(2-chlorobenzoyl)amino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 2117494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).