4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid

C11H10N4O3 — CID 63116138

IUPAC4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2ccn[nH]2)c1
InChIInChI=1S/C11H10N4O3/c12-6-1-2-7(11(17)18)9(5-6)14-10(16)8-3-4-13-15-8/h1-5H,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyYEQSMDXGJGOENS-UHFFFAOYSA-N
MW246.23 g/mol
LogP0.94
Rot. Bonds3

About 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid

4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid (PubChem CID 63116138) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
PubChem CID63116138
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid
SMILESNc1ccc(C(=O)O)c(NC(=O)c2ccn[nH]2)c1
InChIInChI=1S/C11H10N4O3/c12-6-1-2-7(11(17)18)9(5-6)14-10(16)8-3-4-13-15-8/h1-5H,12H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeyYEQSMDXGJGOENS-UHFFFAOYSA-N
XLogP0.94
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 63111258
4-amino-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 63116302
4-amino-2-[(2-methylpyrazole-3-carbonyl)amino]benzoic acid
CID 55178289
2-methyl-3-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 60778421
N-(2-amino-5-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 63257543
N-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 68952080
2-fluoro-5-(1H-pyrazole-5-carbonylamino)benzoic acid
CID 54920900
4-amino-2-[(3,4-dihydroxybenzoyl)amino]benzoic acid
CID 107727925
4-amino-2-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63116149
4-amino-2-[(5-bromothiophene-3-carbonyl)amino]benzoic acid
CID 107959455
4-amino-2-[(5-bromo-2-fluorobenzoyl)amino]benzoic acid
CID 63116124
4-amino-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674554

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The IUPAC name of 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid (CID 63116138) is 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid is Nc1ccc(C(=O)O)c(NC(=O)c2ccn[nH]2)c1.
What is the InChIKey of 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
The InChIKey is YEQSMDXGJGOENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3/c12-6-1-2-7(11(17)18)9(5-6)14-10(16)8-3-4-13-15-8/h1-5H,12H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid?
4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid has a molecular weight of 246.23 g/mol, XLogP of 0.94, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1H-pyrazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 63116138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).