2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid

C12H12N4O4 — CID 21217705

IUPAC2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid
SMILESCCn1nccc1Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H12N4O4/c1-2-15-11(5-6-13-15)14-10-7-8(16(19)20)3-4-9(10)12(17)18/h3-7,14H,2H2,1H3,(H,17,18)
InChIKeyCZULRBNGKQWWOD-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.25
Rot. Bonds5

About 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid

2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid (PubChem CID 21217705) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid
PubChem CID21217705
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid
SMILESCCn1nccc1Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H12N4O4/c1-2-15-11(5-6-13-15)14-10-7-8(16(19)20)3-4-9(10)12(17)18/h3-7,14H,2H2,1H3,(H,17,18)
InChIKeyCZULRBNGKQWWOD-UHFFFAOYSA-N
XLogP2.25
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.25
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-chloro-5-nitrophenyl)-2-ethylpyrazole-3-carboxamide
CID 19475346
2-(2-methylbutanoylamino)-4-nitrobenzoic acid
CID 55177104
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
CID 113450366
2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
CID 66256865
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645
4-nitro-2-(prop-2-enoylamino)benzoic acid
CID 63110805
4-nitro-2-(pyridine-4-carbonylamino)benzoic acid
CID 63111000
2-(heptanoylamino)-4-nitrobenzoic acid
CID 63110783
2-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
CID 103480404
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid (CID 21217705) is 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid is CCn1nccc1Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid?
The InChIKey is CZULRBNGKQWWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-2-15-11(5-6-13-15)14-10-7-8(16(19)20)3-4-9(10)12(17)18/h3-7,14H,2H2,1H3,(H,17,18).
What are the key properties of 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid?
2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylpyrazol-3-yl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 21217705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).