3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid

C11H8N4O5 — CID 60846126

IUPAC3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-10(7-4-12-13-5-7)14-8-2-1-6(11(17)18)3-9(8)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18)
InChIKeyZDDHJXXMHLJYDT-UHFFFAOYSA-N
MW276.21 g/mol
LogP1.27
Rot. Bonds4

About 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid

3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid (PubChem CID 60846126) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
PubChem CID60846126
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c16-10(7-4-12-13-5-7)14-8-2-1-6(11(17)18)3-9(8)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18)
InChIKeyZDDHJXXMHLJYDT-UHFFFAOYSA-N
XLogP1.27
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-hydroxy-2-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 61259784
N-(4-fluoro-2-nitrophenyl)-1H-pyrazole-4-carboxamide
CID 61260209
3-nitro-4-(pyridine-4-carbonylamino)benzoic acid
CID 60846267
4-methyl-3-(1H-pyrazole-4-carbonylamino)benzoic acid
CID 43565594
4-(furan-3-carbonylamino)-3-nitrobenzoic acid
CID 60844724
3-nitro-4-(1,3-thiazole-4-carbonylamino)benzoic acid
CID 63021820
3-nitro-4-[(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]benzoic acid
CID 60846112
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
4-hydrazinyl-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 62242235
4-chloro-3-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 43540234
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
4-(3-methylbut-2-enoylamino)-3-nitrobenzoic acid
CID 60846117

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid?
The IUPAC name of 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid (CID 60846126) is 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid.
What is the SMILES notation for 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid?
The canonical SMILES for 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid is O=C(O)c1ccc(NC(=O)c2cn[nH]c2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid?
The InChIKey is ZDDHJXXMHLJYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c16-10(7-4-12-13-5-7)14-8-2-1-6(11(17)18)3-9(8)15(19)20/h1-5H,(H,12,13)(H,14,16)(H,17,18).
What are the key properties of 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid?
3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid has a molecular weight of 276.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(1H-pyrazole-4-carbonylamino)benzoic acid is sourced from PubChem (CID 60846126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).