1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

C17H15N3O3 — CID 2829370

IUPAC1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-7-9-15(10-8-14)20(22)23)11-16(18-19)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
InChIKeyHVJANKODBPSMRO-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.29
Rot. Bonds3

About 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 2829370) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID2829370
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H15N3O3/c1-12(21)19-17(14-7-9-15(10-8-14)20(22)23)11-16(18-19)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3
InChIKeyHVJANKODBPSMRO-UHFFFAOYSA-N
XLogP3.29
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.29
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 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 2829370) is 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HVJANKODBPSMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-12(21)19-17(14-7-9-15(10-8-14)20(22)23)11-16(18-19)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3.
What are the key properties of 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 309.33 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 2829370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).