3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid

C13H12BrN3O3 — CID 63113008

IUPAC3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2c(Br)cccc2C(=O)O)cnn1C
InChIInChI=1S/C13H12BrN3O3/c1-7-9(6-15-17(7)2)12(18)16-11-8(13(19)20)4-3-5-10(11)14/h3-6H,1-2H3,(H,16,18)(H,19,20)
InChIKeyAUMLFJDRJLONKK-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.44
Rot. Bonds3

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

3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid (PubChem CID 63113008) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
PubChem CID63113008
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
SMILESCc1c(C(=O)Nc2c(Br)cccc2C(=O)O)cnn1C
InChIInChI=1S/C13H12BrN3O3/c1-7-9(6-15-17(7)2)12(18)16-11-8(13(19)20)4-3-5-10(11)14/h3-6H,1-2H3,(H,16,18)(H,19,20)
InChIKeyAUMLFJDRJLONKK-UHFFFAOYSA-N
XLogP2.44
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,5-dimethyl-N-phenylpyrazole-4-carboxamide
CID 13031735
N-(4-bromo-2,6-dimethylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 62721395
3-bromo-2-[(2,4-dimethylbenzoyl)amino]benzoic acid
CID 63113012
3-bromo-2-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802679
N-(2-bromo-5-methylphenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 82706059
N-(2-bromo-6-chloro-4-fluorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107470577
3-bromo-2-[(1-ethylpyrrole-2-carbonyl)amino]benzoic acid
CID 63112812
3-bromo-2-[(2-methoxypyridine-3-carbonyl)amino]benzoic acid
CID 63112978
2-chloro-4-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 61398585
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654
5-[(1,5-dimethylpyrazole-4-carbonyl)amino]-2,3-dimethylbenzoic acid
CID 63020357

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid (CID 63113008) is 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid is Cc1c(C(=O)Nc2c(Br)cccc2C(=O)O)cnn1C.
What is the InChIKey of 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid?
The InChIKey is AUMLFJDRJLONKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-7-9(6-15-17(7)2)12(18)16-11-8(13(19)20)4-3-5-10(11)14/h3-6H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid?
3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid has a molecular weight of 338.16 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1,5-dimethylpyrazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63113008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).