4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid

C13H12ClN3O3S — CID 19406013

IUPAC4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(C)c2C(=O)O)c1
InChIInChI=1S/C13H12ClN3O3S/c1-17-11(13(19)20)10(6-15-17)16-12(18)8-5-7(21-2)3-4-9(8)14/h3-6H,1-2H3,(H,16,18)(H,19,20)
InChIKeyYGFIMONCKYPTHT-UHFFFAOYSA-N
MW325.78 g/mol
LogP2.75
Rot. Bonds4

About 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid

4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19406013) has the molecular formula C13H12ClN3O3S and a molecular weight of 325.78 g/mol. Its IUPAC name is 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19406013
Molecular FormulaC13H12ClN3O3S
Molecular Weight325.78 g/mol
Exact Mass325.03
IUPAC Name4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
SMILESCSc1ccc(Cl)c(C(=O)Nc2cnn(C)c2C(=O)O)c1
InChIInChI=1S/C13H12ClN3O3S/c1-17-11(13(19)20)10(6-15-17)16-12(18)8-5-7(21-2)3-4-9(8)14/h3-6H,1-2H3,(H,16,18)(H,19,20)
InChIKeyYGFIMONCKYPTHT-UHFFFAOYSA-N
XLogP2.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.78
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(1-ethyl-5-methylpyrazol-4-yl)-5-methylsulfanylbenzamide
CID 19394269
4-chloro-3-[(2-chloro-5-methylsulfanylbenzoyl)amino]-N,N-dimethylbenzamide
CID 38957688
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
2-[4-[(2-chloro-5-methylsulfanylbenzoyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696680
2-chloro-N-[2-(4-methylpiperazin-1-yl)phenyl]-5-methylsulfanylbenzamide
CID 8834278
2-chloro-N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-5-methylsulfanylbenzamide
CID 94805812
2-chloro-5-methylsulfanyl-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]benzamide
CID 47084179
4-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496258
2-chloro-N-(2-hydroxy-4-methylphenyl)-5-methylsulfanylbenzamide
CID 51166452
2-chloro-N-(5-fluoro-2-methylphenyl)-5-methylsulfanylbenzamide
CID 2527802
4-[[5-(4-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406237
N-[2-(bromomethyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 114309537

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid (CID 19406013) is 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid is CSc1ccc(Cl)c(C(=O)Nc2cnn(C)c2C(=O)O)c1.
What is the InChIKey of 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is YGFIMONCKYPTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3S/c1-17-11(13(19)20)10(6-15-17)16-12(18)8-5-7(21-2)3-4-9(8)14/h3-6H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid?
4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 325.78 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19406013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).