3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid

C11H12N6O2 — CID 1494767

IUPAC3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
SMILESCn1nc(N)c(/N=N/c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C11H12N6O2/c1-17-10(13)8(9(12)16-17)15-14-7-4-2-3-6(5-7)11(18)19/h2-5H,13H2,1H3,(H2,12,16)(H,18,19)/b15-14+
InChIKeyGGRYSRRVQZYAFM-CCEZHUSRSA-N
MW260.26 g/mol
LogP1.70
Rot. Bonds3

About 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid

3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid (PubChem CID 1494767) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
PubChem CID1494767
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid
SMILESCn1nc(N)c(/N=N/c2cccc(C(=O)O)c2)c1N
InChIInChI=1S/C11H12N6O2/c1-17-10(13)8(9(12)16-17)15-14-7-4-2-3-6(5-7)11(18)19/h2-5H,13H2,1H3,(H2,12,16)(H,18,19)/b15-14+
InChIKeyGGRYSRRVQZYAFM-CCEZHUSRSA-N
XLogP1.70
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-phenyldiazenylbenzoic acid
CID 555783
(3,5-diamino-4-phenyldiazenylpyrazol-1-yl)-phenylmethanone
CID 135418217
3-(aminodiazenyl)benzoic acid
CID 147903566
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
3-[(8-aminoquinolin-5-yl)diazenyl]benzoic acid
CID 71344750
bis[3-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]phenyl]methanone
CID 135438535
3-[(4-aminophenyl)methyldiazenyl]benzoic acid
CID 91202779
3-[(3-carboxyphenyl)diazenyl]-2-hydroxy-1H-indole-5-carboxylic acid
CID 135924021
disodium;3-[(3-carboxylatophenyl)diazenyl]benzoate
CID 101498255
3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
CID 91896857
2-(3,5-diamino-1-methylpyrazol-4-yl)-1-phenylethanone
CID 1473558

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid?
The IUPAC name of 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid (CID 1494767) is 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid?
The canonical SMILES for 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid is Cn1nc(N)c(/N=N/c2cccc(C(=O)O)c2)c1N.
What is the InChIKey of 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid?
The InChIKey is GGRYSRRVQZYAFM-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-17-10(13)8(9(12)16-17)15-14-7-4-2-3-6(5-7)11(18)19/h2-5H,13H2,1H3,(H2,12,16)(H,18,19)/b15-14+.
What are the key properties of 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid?
3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid has a molecular weight of 260.26 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diamino-1-methylpyrazol-4-yl)diazenyl]benzoic acid is sourced from PubChem (CID 1494767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).