4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid

C11H9N3O4 — CID 55107664

IUPAC4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-n2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H9N3O4/c1-7-2-3-8(11(15)16)9(6-7)13-5-4-10(12-13)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyDSVLXPLTWBCFRZ-UHFFFAOYSA-N
MW247.21 g/mol
LogP1.79
Rot. Bonds3

About 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid

4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid (PubChem CID 55107664) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
PubChem CID55107664
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid
SMILESCc1ccc(C(=O)O)c(-n2ccc([N+](=O)[O-])n2)c1
InChIInChI=1S/C11H9N3O4/c1-7-2-3-8(11(15)16)9(6-7)13-5-4-10(12-13)14(17)18/h2-6H,1H3,(H,15,16)
InChIKeyDSVLXPLTWBCFRZ-UHFFFAOYSA-N
XLogP1.79
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 51.79
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 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid?
The IUPAC name of 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid (CID 55107664) is 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid is Cc1ccc(C(=O)O)c(-n2ccc([N+](=O)[O-])n2)c1.
What is the InChIKey of 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid?
The InChIKey is DSVLXPLTWBCFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c1-7-2-3-8(11(15)16)9(6-7)13-5-4-10(12-13)14(17)18/h2-6H,1H3,(H,15,16).
What are the key properties of 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid?
4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid has a molecular weight of 247.21 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(3-nitropyrazol-1-yl)benzoic acid is sourced from PubChem (CID 55107664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).