2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid

C11H10N4O4 — CID 78913493

IUPAC2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid
SMILESCn1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C11H10N4O4/c1-14-5-4-10(13-14)12-9-3-2-7(15(18)19)6-8(9)11(16)17/h2-6H,1H3,(H,12,13)(H,16,17)
InChIKeyWEAASHYXKIBWPK-UHFFFAOYSA-N
MW262.23 g/mol
LogP1.77
Rot. Bonds4

About 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid

2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid (PubChem CID 78913493) has the molecular formula C11H10N4O4 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid
PubChem CID78913493
Molecular FormulaC11H10N4O4
Molecular Weight262.23 g/mol
Exact Mass262.07
IUPAC Name2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid
SMILESCn1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1
InChIInChI=1S/C11H10N4O4/c1-14-5-4-10(13-14)12-9-3-2-7(15(18)19)6-8(9)11(16)17/h2-6H,1H3,(H,12,13)(H,16,17)
InChIKeyWEAASHYXKIBWPK-UHFFFAOYSA-N
XLogP1.77
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-iodo-4-nitrophenyl)-1-methylpyrazol-3-amine
CID 79779397
2-(methylamino)-N-(1-methylpyrazol-3-yl)-5-nitrobenzamide
CID 16962880
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
N-(4-fluoro-2-nitrophenyl)-1-methylpyrazol-3-amine
CID 115574116
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
N-(1-methylpyrazol-3-yl)-5-nitropyrimidin-2-amine
CID 79779100
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid (CID 78913493) is 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid is Cn1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid?
The InChIKey is WEAASHYXKIBWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4/c1-14-5-4-10(13-14)12-9-3-2-7(15(18)19)6-8(9)11(16)17/h2-6H,1H3,(H,12,13)(H,16,17).
What are the key properties of 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid?
2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid has a molecular weight of 262.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 78913493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).