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

C13H14N4O3 — CID 66128596

IUPAC5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(N)cc2C(=O)O)n(C)n1
InChIInChI=1S/C13H14N4O3/c1-7-5-11(17(2)16-7)12(18)15-10-4-3-8(14)6-9(10)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyNBGMASYKHNRHQZ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.26
Rot. Bonds3

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

5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid (PubChem CID 66128596) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
PubChem CID66128596
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
SMILESCc1cc(C(=O)Nc2ccc(N)cc2C(=O)O)n(C)n1
InChIInChI=1S/C13H14N4O3/c1-7-5-11(17(2)16-7)12(18)15-10-4-3-8(14)6-9(10)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyNBGMASYKHNRHQZ-UHFFFAOYSA-N
XLogP1.26
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-hydroxybenzoic acid
CID 66127110
5-amino-2-[(3-ethyl-1-methylpyrazole-5-carbonyl)amino]benzoic acid
CID 66121300
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549
5-amino-2-[(2,5-dimethylbenzoyl)amino]benzoic acid
CID 63115622
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919
4-amino-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 55178289
5-amino-2-[(3-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 82808977
N-(5-amino-2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 66126880
2-chloro-6-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid
CID 66128180
5-bromo-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 66126977
5-amino-2-[(3-methylfuran-2-carbonyl)amino]benzoic acid
CID 63115795
5-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]benzoic acid
CID 65237727

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid?
The IUPAC name of 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid (CID 66128596) is 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid is Cc1cc(C(=O)Nc2ccc(N)cc2C(=O)O)n(C)n1.
What is the InChIKey of 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid?
The InChIKey is NBGMASYKHNRHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-7-5-11(17(2)16-7)12(18)15-10-4-3-8(14)6-9(10)13(19)20/h3-6H,14H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid?
5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 66128596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).