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

C11H9N3O4 — CID 819614

IUPAC4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-8(2-4-9)7-13-6-5-10(12-13)14(17)18/h1-6H,7H2,(H,15,16)
InChIKeyDBMACUOANYJOMN-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.54
Rot. Bonds4

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

4-[(3-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 819614) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID819614
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name4-[(3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-8(2-4-9)7-13-6-5-10(12-13)14(17)18/h1-6H,7H2,(H,15,16)
InChIKeyDBMACUOANYJOMN-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'}

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Related Compounds

4-[(3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 843247
3-[(3-nitropyrazol-1-yl)methyl]benzoic acid
CID 819609
(4-benzylpiperazin-1-yl)-[4-[(3-nitropyrazol-1-yl)methyl]phenyl]methanone chloride
CID 53351503
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
2,2-dimethyl-3-(3-nitropyrazol-1-yl)propanoic acid
CID 79629862
[5-[(3-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928541
1-(bromomethyl)-3-nitropyrazole
CID 58266069
2-amino-3-(3-nitropyrazol-1-yl)propanoic acid
CID 64581886
3-[(3-nitropyrazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 61176058
[2-methyl-1-[3-[(3-nitropyrazol-1-yl)methyl]phenyl]propan-2-yl] carbamate
CID 150012162

Frequently Asked Questions

What is the IUPAC name of 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid (CID 819614) is 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1ccc(Cn2ccc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is DBMACUOANYJOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)9-3-1-8(2-4-9)7-13-6-5-10(12-13)14(17)18/h1-6H,7H2,(H,15,16).
What are the key properties of 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid?
4-[(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 4-[(3-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 819614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).