3-[(3-nitropyrazol-1-yl)methyl]benzoic acid

C11H9N3O4 — CID 819609

IUPAC3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(6-9)7-13-5-4-10(12-13)14(17)18/h1-6H,7H2,(H,15,16)
InChIKeyPCWADYMLQJVXRR-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.54
Rot. Bonds4

About 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid

3-[(3-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 819609) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID819609
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(6-9)7-13-5-4-10(12-13)14(17)18/h1-6H,7H2,(H,15,16)
InChIKeyPCWADYMLQJVXRR-UHFFFAOYSA-N
XLogP1.54
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.54
H-Bond Donors ≤ 51
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'}

Analyze 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819614
[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate
CID 150012162
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
3-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 3159713
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
1-[(3-carbamoylphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345726
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[4-[(3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496737
N-benzyl-2-(3-nitropyrazol-1-yl)acetamide
CID 841686
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid (CID 819609) is 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2ccc([N+](=O)[O-])n2)c1.
What is the InChIKey of 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is PCWADYMLQJVXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(6-9)7-13-5-4-10(12-13)14(17)18/h1-6H,7H2,(H,15,16).
What are the key properties of 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 819609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).