3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid

C12H11N3O4 — CID 840116

IUPAC3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyIDBOQHVHOATSKD-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.85
Rot. Bonds4

About 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid

3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 840116) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID840116
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17)
InChIKeyIDBOQHVHOATSKD-UHFFFAOYSA-N
XLogP1.85
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.85
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-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid (CID 840116) is 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid is Cc1cc([N+](=O)[O-])nn1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is IDBOQHVHOATSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-8-5-11(15(18)19)13-14(8)7-9-3-2-4-10(6-9)12(16)17/h2-6H,7H2,1H3,(H,16,17).
What are the key properties of 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid?
3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 840116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).