4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid

C12H11FN4O4 — CID 107793430

IUPAC4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid
SMILESCc1nn(C)c(Nc2ccc(C(=O)O)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O4/c1-6-10(17(20)21)11(16(2)15-6)14-7-3-4-8(12(18)19)9(13)5-7/h3-5,14H,1-2H3,(H,18,19)
InChIKeyLSOLHVZFEYHSCY-UHFFFAOYSA-N
MW294.24 g/mol
LogP2.22
Rot. Bonds4

About 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid

4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid (PubChem CID 107793430) has the molecular formula C12H11FN4O4 and a molecular weight of 294.24 g/mol. Its IUPAC name is 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid
PubChem CID107793430
Molecular FormulaC12H11FN4O4
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid
SMILESCc1nn(C)c(Nc2ccc(C(=O)O)c(F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H11FN4O4/c1-6-10(17(20)21)11(16(2)15-6)14-7-3-4-8(12(18)19)9(13)5-7/h3-5,14H,1-2H3,(H,18,19)
InChIKeyLSOLHVZFEYHSCY-UHFFFAOYSA-N
XLogP2.22
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 52.22
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

4-(5-Anilino-3-methylpyrazol-1-yl)benzoic acid
CID 2381081
4-(5-Amino-3-methyl-pyrazol-1-YL)-benzoic acid hydrochloride
CID 16192567
4-(5-amino-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 780318
4-[3,5-Diamino-4-[(2-fluorophenyl)diazenyl]pyrazol-1-yl]benzoic acid
CID 162739679
1-[(4-Fluorophenyl)methyl]-5-[(4-nitrobenzoyl)amino]pyrazole-3-carboxylic acid
CID 168282961
4-[5-Amino-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 68894431
2-[(2,5-Dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid
CID 69278391
2-[(2,5-Dimethylpyrazol-3-yl)amino]-4-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 157721869
2-(3-Methyl-4-nitro-5-pyrazolylamino)benzoic acid
CID 5364292
4-(5-Amino-3-methyl-1h-pyrazol-1-yl)benzoic acid monohydrate
CID 121006202
4-(5-(4-Fluorobenzamido)-3-methyl-1H-pyrazol-1-yl)benzoic acid
CID 16488077
4-(3,5-Dimethyl-4-nitropyrazol-1-yl)-3-fluorobenzoic acid
CID 62703561

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid (CID 107793430) is 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid is Cc1nn(C)c(Nc2ccc(C(=O)O)c(F)c2)c1[N+](=O)[O-].
What is the InChIKey of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid?
The InChIKey is LSOLHVZFEYHSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O4/c1-6-10(17(20)21)11(16(2)15-6)14-7-3-4-8(12(18)19)9(13)5-7/h3-5,14H,1-2H3,(H,18,19).
What are the key properties of 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid?
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid has a molecular weight of 294.24 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 107793430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).