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

C18H17N3O3 — CID 2885424

IUPAC1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3/c1-2-18(22)20-17(14-8-10-15(11-9-14)21(23)24)12-16(19-20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGSRKUHONOLYWBW-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.68
Rot. Bonds4

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

1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 2885424) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID2885424
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3/c1-2-18(22)20-17(14-8-10-15(11-9-14)21(23)24)12-16(19-20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGSRKUHONOLYWBW-UHFFFAOYSA-N
XLogP3.68
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.68
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]propan-1-one?
The IUPAC name of 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 2885424) is 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=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]propan-1-one?
The InChIKey is GSRKUHONOLYWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-18(22)20-17(14-8-10-15(11-9-14)21(23)24)12-16(19-20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3.
What are the key properties of 1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 323.35 g/mol, XLogP of 3.68, 4 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]propan-1-one is sourced from PubChem (CID 2885424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).