5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

C14H14ClN3O3 — CID 28548365

IUPAC5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyCYKVINUJIWRSLZ-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.64
Rot. Bonds3

About 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid

5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 28548365) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID28548365
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1nn(C)c(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21)
InChIKeyCYKVINUJIWRSLZ-UHFFFAOYSA-N
XLogP2.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzoyl-4-chlorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281510
2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 103791455
4-methyl-3-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 28742531
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-(2-amino-4-fluorophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742326
N-(2-bromo-4-methylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742902
5-chloro-2-[(2,6-dichlorobenzoyl)amino]benzoic acid
CID 10427632
N-(3,5-dichloro-4-hydroxyphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 82884303
N-(6-chloro-4-methyl-3-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 113263016
5-chloro-2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]benzoic acid
CID 43092330
5-chloro-N-methyl-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzamide
CID 51090118
N-(4-hydroxy-2,5-dimethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 106834916

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid (CID 28548365) is 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is Cc1nn(C)c(C)c1C(=O)Nc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is CYKVINUJIWRSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-7-12(8(2)18(3)17-7)13(19)16-11-5-4-9(15)6-10(11)14(20)21/h4-6H,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid?
5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 307.74 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 28548365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).