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

C17H14ClN3O3 — CID 3129488

IUPAC1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-11(22)20-17(14-4-2-3-5-15(14)18)10-16(19-20)12-6-8-13(9-7-12)21(23)24/h2-9,17H,10H2,1H3
InChIKeyKOWVVVNODPPTCI-UHFFFAOYSA-N
MW343.77 g/mol
LogP3.95
Rot. Bonds3

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

1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3129488) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3129488
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl
InChIInChI=1S/C17H14ClN3O3/c1-11(22)20-17(14-4-2-3-5-15(14)18)10-16(19-20)12-6-8-13(9-7-12)21(23)24/h2-9,17H,10H2,1H3
InChIKeyKOWVVVNODPPTCI-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 3129488) is 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc([N+](=O)[O-])cc2)CC1c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KOWVVVNODPPTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c1-11(22)20-17(14-4-2-3-5-15(14)18)10-16(19-20)12-6-8-13(9-7-12)21(23)24/h2-9,17H,10H2,1H3.
What are the key properties of 1-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(2-chlorophenyl)-5-(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-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3129488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).