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

C16H15N3O2 — CID 3095685

IUPAC5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C16H15N3O2/c1-12-11-16(13-5-3-2-4-6-13)18(17-12)14-7-9-15(10-8-14)19(20)21/h2-10,16H,11H2,1H3
InChIKeyAZTNKGFJYVATPK-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.92
Rot. Bonds3

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

5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (PubChem CID 3095685) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
PubChem CID3095685
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C16H15N3O2/c1-12-11-16(13-5-3-2-4-6-13)18(17-12)14-7-9-15(10-8-14)19(20)21/h2-10,16H,11H2,1H3
InChIKeyAZTNKGFJYVATPK-UHFFFAOYSA-N
XLogP3.92
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (CID 3095685) is 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1.
What is the InChIKey of 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The InChIKey is AZTNKGFJYVATPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-11-16(13-5-3-2-4-6-13)18(17-12)14-7-9-15(10-8-14)19(20)21/h2-10,16H,11H2,1H3.
What are the key properties of 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole has a molecular weight of 281.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 3095685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).