3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid

C13H11N3O4 — CID 115540945

IUPAC3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(-n2ccc(C3CC3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c17-13(18)9-2-1-3-11(12(9)16(19)20)15-7-6-10(14-15)8-4-5-8/h1-3,6-8H,4-5H2,(H,17,18)
InChIKeyFDVYJMQUZVMFHD-UHFFFAOYSA-N
MW273.25 g/mol
LogP2.36
Rot. Bonds4

About 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid

3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid (PubChem CID 115540945) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
PubChem CID115540945
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid
SMILESO=C(O)c1cccc(-n2ccc(C3CC3)n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11N3O4/c17-13(18)9-2-1-3-11(12(9)16(19)20)15-7-6-10(14-15)8-4-5-8/h1-3,6-8H,4-5H2,(H,17,18)
InChIKeyFDVYJMQUZVMFHD-UHFFFAOYSA-N
XLogP2.36
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.36
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-cyclopropylpyrazol-1-yl)-2-nitrobenzoic 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

5-(3-cyclopropylpyrazol-1-yl)-4-fluoro-2-nitrobenzoic acid
CID 62494806
2-(3-cyclopropylpyrazol-1-yl)-6-fluorobenzoic acid
CID 79511541
3-(2,6-dimethylpiperidin-1-yl)-2-nitrobenzoic acid
CID 115542114
3-(4-chloropyrazol-1-yl)-2-nitrobenzoic acid
CID 115540936
3-(3-aminopiperidin-1-yl)-2-nitrobenzoic acid
CID 113332062
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-nitrobenzoic acid
CID 82752623
1-(4-bromo-2-nitrophenyl)-3-cyclopropylpyrazole
CID 62491933
4-amino-3-(3-cyclopropylpyrazol-1-yl)benzoic acid
CID 82795830
2-(3-cyclopropylpyrazol-1-yl)quinoline-4-carboxylic acid
CID 62493957
3-(2-azabicyclo[2.2.1]heptan-2-yl)-2-nitrobenzoic acid
CID 113332071
3-(4-carbamoylpyrazol-1-yl)-2-nitrobenzoic acid
CID 115540953
(1R)-1-[4-(3-cyclopropylpyrazol-1-yl)-3-nitrophenyl]ethanol
CID 63372046

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid?
The IUPAC name of 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid (CID 115540945) is 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid is O=C(O)c1cccc(-n2ccc(C3CC3)n2)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid?
The InChIKey is FDVYJMQUZVMFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c17-13(18)9-2-1-3-11(12(9)16(19)20)15-7-6-10(14-15)8-4-5-8/h1-3,6-8H,4-5H2,(H,17,18).
What are the key properties of 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid?
3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid has a molecular weight of 273.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclopropylpyrazol-1-yl)-2-nitrobenzoic acid is sourced from PubChem (CID 115540945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).