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

C17H14ClN3O3 — CID 3089508

IUPAC1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O3/c1-11(22)20-17(13-4-8-15(9-5-13)21(23)24)10-16(19-20)12-2-6-14(18)7-3-12/h2-9,17H,10H2,1H3
InChIKeyQAAFKCPIFSTHAO-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.95
Rot. Bonds3

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

1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3089508) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3089508
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H14ClN3O3/c1-11(22)20-17(13-4-8-15(9-5-13)21(23)24)10-16(19-20)12-2-6-14(18)7-3-12/h2-9,17H,10H2,1H3
InChIKeyQAAFKCPIFSTHAO-UHFFFAOYSA-N
XLogP3.95
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 53.95
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'}

Analyze 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3089508) is 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is QAAFKCPIFSTHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-11(22)20-17(13-4-8-15(9-5-13)21(23)24)10-16(19-20)12-2-6-14(18)7-3-12/h2-9,17H,10H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 343.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3089508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).