2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile

C16H12N4O2 — CID 3129449

IUPAC2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
SMILESN#CC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O2/c17-11-15-10-16(12-4-2-1-3-5-12)18-19(15)13-6-8-14(9-7-13)20(21)22/h1-9,15H,10H2
InChIKeySORVBLCYHAALRU-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.10
Rot. Bonds3

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

2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile (PubChem CID 3129449) has the molecular formula C16H12N4O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
PubChem CID3129449
Molecular FormulaC16H12N4O2
Molecular Weight292.30 g/mol
Exact Mass292.10
IUPAC Name2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
SMILESN#CC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N4O2/c17-11-15-10-16(12-4-2-1-3-5-12)18-19(15)13-6-8-14(9-7-13)20(21)22/h1-9,15H,10H2
InChIKeySORVBLCYHAALRU-UHFFFAOYSA-N
XLogP3.10
TPSA82.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
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)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
N,N-dimethyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 7194736
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
1-ethyl-3-methyl-4-[(3R)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]pyrazole
CID 51851957
(3R)-2-[4-[(E)-(2-nitrofluoren-9-ylidene)methyl]phenyl]-3,5-diphenyl-3,4-dihydropyrazole
CID 92853095
5-(4-methylsulfanylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]-2-phenyl-3,4-dihydropyrazole
CID 11547010
2,6-ditert-butyl-4-[(3R)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 41020572
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-4-nitrobenzamide
CID 41033095
1-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-(3-nitrophenyl)methanimine
CID 40901413
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
N-[(Z)-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylideneamino]-2,4-dinitroaniline
CID 40905537
(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7154940

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile (CID 3129449) is 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile is N#CC1CC(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile?
The InChIKey is SORVBLCYHAALRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O2/c17-11-15-10-16(12-4-2-1-3-5-12)18-19(15)13-6-8-14(9-7-13)20(21)22/h1-9,15H,10H2.
What are the key properties of 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile?
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile has a molecular weight of 292.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile is sourced from PubChem (CID 3129449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).