2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

C16H13N3O4 — CID 75357973

IUPAC2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(c2ccccc2)C1
InChIInChI=1S/C16H13N3O4/c20-16(21)14-10-15(11-5-2-1-3-6-11)18(17-14)12-7-4-8-13(9-12)19(22)23/h1-9,15H,10H2,(H,20,21)
InChIKeyUDGGDSXHFPMUCZ-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.99
Rot. Bonds4

About 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid

2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (PubChem CID 75357973) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
PubChem CID75357973
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
SMILESO=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(c2ccccc2)C1
InChIInChI=1S/C16H13N3O4/c20-16(21)14-10-15(11-5-2-1-3-6-11)18(17-14)12-7-4-8-13(9-12)19(22)23/h1-9,15H,10H2,(H,20,21)
InChIKeyUDGGDSXHFPMUCZ-UHFFFAOYSA-N
XLogP2.99
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.99
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

(3R)-2-(3-methylphenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657064
(3R)-2-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95656986
(3S)-2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 95657115
sodium 2,3-diphenyl-3,4-dihydropyrazole-5-carboxylate
CID 24844262
(3S)-3-phenyl-2-(4-propan-2-ylphenyl)-3,4-dihydropyrazole-5-carboxylic acid
CID 95657133
1-[(3S)-5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 704630
(3R)-5-(4-methoxyphenyl)-3-(3-nitrophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7431710
ethyl 3-carbamoyl-2-(3-nitrophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 14085378
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
2-(3-chlorophenyl)-5-cyclopropyl-3-(4-nitrophenyl)-3,4-dihydropyrazole
CID 118095323
2,2,2-trifluoro-1-[5-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 86805905

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The IUPAC name of 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid (CID 75357973) is 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid.
What is the SMILES notation for 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The canonical SMILES for 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is O=C(O)C1=NN(c2cccc([N+](=O)[O-])c2)C(c2ccccc2)C1.
What is the InChIKey of 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
The InChIKey is UDGGDSXHFPMUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c20-16(21)14-10-15(11-5-2-1-3-6-11)18(17-14)12-7-4-8-13(9-12)19(22)23/h1-9,15H,10H2,(H,20,21).
What are the key properties of 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid?
2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid is sourced from PubChem (CID 75357973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).