2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid

C12H10BrN3O3 — CID 1214119

IUPAC2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C12H10BrN3O3/c1-16-6-8(13)10(15-16)11(17)14-9-5-3-2-4-7(9)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyWMVZOGITNSBSLO-UHFFFAOYSA-N
MW324.13 g/mol
LogP2.13
Rot. Bonds3

About 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid

2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 1214119) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID1214119
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCn1cc(Br)c(C(=O)Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C12H10BrN3O3/c1-16-6-8(13)10(15-16)11(17)14-9-5-3-2-4-7(9)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19)
InChIKeyWMVZOGITNSBSLO-UHFFFAOYSA-N
XLogP2.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
CID 7067902
4-bromo-N-(2,3-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 19262689
N-(2-bromophenyl)-1,4-dimethylpyrazole-3-carboxamide
CID 110862780
4-bromo-N-(2,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 19262777
4-bromo-1-methyl-N-pyrimidin-2-ylpyrazole-3-carboxamide
CID 19577614
N-(2-benzoylphenyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 35325026
4-bromo-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 19262736
4-bromo-N-(5-chloro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 19262709
methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 994072
2-[(3-methylquinoxaline-2-carbonyl)amino]benzoic acid
CID 27035862
4-bromo-N-(3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 903278
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid (CID 1214119) is 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid is Cn1cc(Br)c(C(=O)Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is WMVZOGITNSBSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-16-6-8(13)10(15-16)11(17)14-9-5-3-2-4-7(9)12(18)19/h2-6H,1H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid?
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 324.13 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 1214119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).