2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid

C11H9ClN4O4 — CID 103079283

IUPAC2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
SMILESCn1cc([N+](=O)[O-])c(Nc2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C11H9ClN4O4/c1-15-5-9(16(19)20)10(14-15)13-6-2-3-7(11(17)18)8(12)4-6/h2-5H,1H3,(H,13,14)(H,17,18)
InChIKeyWTRGWVXTQNIIOO-UHFFFAOYSA-N
MW296.67 g/mol
LogP2.42
Rot. Bonds4

About 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid

2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid (PubChem CID 103079283) has the molecular formula C11H9ClN4O4 and a molecular weight of 296.67 g/mol. Its IUPAC name is 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
PubChem CID103079283
Molecular FormulaC11H9ClN4O4
Molecular Weight296.67 g/mol
Exact Mass296.03
IUPAC Name2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid
SMILESCn1cc([N+](=O)[O-])c(Nc2ccc(C(=O)O)c(Cl)c2)n1
InChIInChI=1S/C11H9ClN4O4/c1-15-5-9(16(19)20)10(14-15)13-6-2-3-7(11(17)18)8(12)4-6/h2-5H,1H3,(H,13,14)(H,17,18)
InChIKeyWTRGWVXTQNIIOO-UHFFFAOYSA-N
XLogP2.42
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 52.42
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

2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
4-N-(1-methyl-4-nitropyrazol-3-yl)benzene-1,4-diamine
CID 103079512
2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
CID 61399145
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
5-[(3-ethyl-1-methylpyrazol-4-yl)amino]-2-nitrobenzoic acid
CID 107463417
2-chloro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63152537
4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080460
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid
CID 166667358
2-fluoro-4-[(5-methyl-3-nitro-2-pyridinyl)amino]benzoic acid
CID 107793252
N'-(1-methyl-4-nitropyrazol-3-yl)benzohydrazide
CID 3958331

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid?
The IUPAC name of 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid (CID 103079283) is 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid is Cn1cc([N+](=O)[O-])c(Nc2ccc(C(=O)O)c(Cl)c2)n1.
What is the InChIKey of 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid?
The InChIKey is WTRGWVXTQNIIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O4/c1-15-5-9(16(19)20)10(14-15)13-6-2-3-7(11(17)18)8(12)4-6/h2-5H,1H3,(H,13,14)(H,17,18).
What are the key properties of 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid?
2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid has a molecular weight of 296.67 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-methyl-4-nitropyrazol-3-yl)amino]benzoic acid is sourced from PubChem (CID 103079283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).