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

C12H9BrN3O3- — CID 7067902

IUPAC2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
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)/p-1
InChIKeyWMVZOGITNSBSLO-UHFFFAOYSA-M
MW323.13 g/mol
LogP0.80
Rot. Bonds3

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

2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate (PubChem CID 7067902) has the molecular formula C12H9BrN3O3- and a molecular weight of 323.13 g/mol. Its IUPAC name is 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
PubChem CID7067902
Molecular FormulaC12H9BrN3O3-
Molecular Weight323.13 g/mol
Exact Mass321.98
IUPAC Name2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate
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)/p-1
InChIKeyWMVZOGITNSBSLO-UHFFFAOYSA-M
XLogP0.80
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 1214119
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
4-bromo-N-(5-chloro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 19262709
4-bromo-1-methyl-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19262728
methyl 2-[(4-bromo-1-ethylpyrazole-3-carbonyl)amino]benzoate
CID 994072
N-(2-benzoylphenyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 35325026
4-bromo-N-(3,5-dimethylphenyl)-1-methylpyrazole-3-carboxamide
CID 903278
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
4-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 3404956

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The IUPAC name of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate (CID 7067902) is 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate.
What is the SMILES notation for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The canonical SMILES for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate is Cn1cc(Br)c(C(=O)Nc2ccccc2C(=O)[O-])n1.
What is the InChIKey of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
The InChIKey is WMVZOGITNSBSLO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate?
2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate has a molecular weight of 323.13 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]benzoate is sourced from PubChem (CID 7067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).