3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid

C11H8N4O5 — CID 115540953

IUPAC3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
SMILESNC(=O)c1cnn(-c2cccc(C(=O)O)c2[N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c12-10(16)6-4-13-14(5-6)8-3-1-2-7(11(17)18)9(8)15(19)20/h1-5H,(H2,12,16)(H,17,18)
InChIKeyVTZJBEMFQPDNGF-UHFFFAOYSA-N
MW276.21 g/mol
LogP0.58
Rot. Bonds4

About 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid

3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid (PubChem CID 115540953) has the molecular formula C11H8N4O5 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
PubChem CID115540953
Molecular FormulaC11H8N4O5
Molecular Weight276.21 g/mol
Exact Mass276.05
IUPAC Name3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
SMILESNC(=O)c1cnn(-c2cccc(C(=O)O)c2[N+](=O)[O-])c1
InChIInChI=1S/C11H8N4O5/c12-10(16)6-4-13-14(5-6)8-3-1-2-7(11(17)18)9(8)15(19)20/h1-5H,(H2,12,16)(H,17,18)
InChIKeyVTZJBEMFQPDNGF-UHFFFAOYSA-N
XLogP0.58
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 50.58
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

1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxamide
CID 64782731
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
3-amino-2-(4-carbamoylpyrazol-1-yl)benzoic acid
CID 112579525
2-(4-carbamoylpyrazol-1-yl)-3-fluorobenzoic acid
CID 64783087
2-(4-carbamoylpyrazol-1-yl)pyridine-3-carboxylic acid
CID 64782904
2-(4-carbamoylpyrazol-1-yl)quinoline-5-carboxylic acid
CID 64781781
2-nitro-3-(4-phenylpyrazol-1-yl)aniline
CID 80840317
1-(2-carbamothioyl-3-chlorophenyl)pyrazole-4-carboxamide
CID 64781974
3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540945
4-(4-carbamoylpyrazol-1-yl)quinoline-2-carboxylic acid
CID 64781969
2-(4-carbamoylpyrazol-1-yl)quinoline-3-carboxylic acid
CID 64781219
1-(3-cyano-4-nitrophenyl)pyrazole-4-carboxamide
CID 115501371

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid (CID 115540953) is 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid is NC(=O)c1cnn(-c2cccc(C(=O)O)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid?
The InChIKey is VTZJBEMFQPDNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5/c12-10(16)6-4-13-14(5-6)8-3-1-2-7(11(17)18)9(8)15(19)20/h1-5H,(H2,12,16)(H,17,18).
What are the key properties of 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid?
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid has a molecular weight of 276.21 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 115540953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).