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

C11H9N3O4 — CID 819608

IUPAC3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKeyQDXCLKKKDQFNQR-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.54
Rot. Bonds4

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

3-[(4-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 819608) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID819608
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name3-[(4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESO=C(O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKeyQDXCLKKKDQFNQR-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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid (CID 819608) is 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid is O=C(O)c1cccc(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is QDXCLKKKDQFNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-11(16)9-3-1-2-8(4-9)6-13-7-10(5-12-13)14(17)18/h1-5,7H,6H2,(H,15,16).
What are the key properties of 3-[(4-nitropyrazol-1-yl)methyl]benzoic acid?
3-[(4-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-[(4-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).