2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one

C20H16Cl2N2O — CID 22360403

IUPAC2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one
SMILESC=CCC(C(=O)c1ccn(-c2ccccc2)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N2O/c1-2-6-16(14-9-10-17(21)18(22)13-14)20(25)19-11-12-24(23-19)15-7-4-3-5-8-15/h2-5,7-13,16H,1,6H2
InChIKeyIBOZBYORIYUNDG-UHFFFAOYSA-N
MW371.27 g/mol
LogP5.72
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one

2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one (PubChem CID 22360403) has the molecular formula C20H16Cl2N2O and a molecular weight of 371.27 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one
PubChem CID22360403
Molecular FormulaC20H16Cl2N2O
Molecular Weight371.27 g/mol
Exact Mass370.06
IUPAC Name2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one
SMILESC=CCC(C(=O)c1ccn(-c2ccccc2)n1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2N2O/c1-2-6-16(14-9-10-17(21)18(22)13-14)20(25)19-11-12-24(23-19)15-7-4-3-5-8-15/h2-5,7-13,16H,1,6H2
InChIKeyIBOZBYORIYUNDG-UHFFFAOYSA-N
XLogP5.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.27
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
(3R)-3-(3,4-dichlorophenyl)-1-(dimethylamino)hex-5-en-2-one
CID 59963621
(2R)-2-(3,4-dichlorophenyl)-N-methoxy-N-methylpent-4-enamide;(2R)-2-(3,4-dichlorophenyl)pent-4-enoic acid
CID 159060521
ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
(1R,2S)-2-(3,4-dichlorophenyl)-1-(3-phenyltriazol-4-yl)pent-4-en-1-ol
CID 22873117
2-(4-chlorophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078013
3-(3,4-dichlorophenyl)-3-phenylpropanoic acid
CID 3018921
3-[[1-(3,4-dichlorophenyl)pyrazole-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119228450
N-ethyl-1-(1-phenylpyrazol-3-yl)but-3-en-1-amine
CID 105108672
2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078940
4,6-diphenylnona-1,8-dien-5-one
CID 69419927
(2S)-2-(4-chlorophenyl)pent-4-enoic acid
CID 11447156

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one (CID 22360403) is 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one is C=CCC(C(=O)c1ccn(-c2ccccc2)n1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one?
The InChIKey is IBOZBYORIYUNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O/c1-2-6-16(14-9-10-17(21)18(22)13-14)20(25)19-11-12-24(23-19)15-7-4-3-5-8-15/h2-5,7-13,16H,1,6H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one?
2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one has a molecular weight of 371.27 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-(1-phenylpyrazol-3-yl)pent-4-en-1-one is sourced from PubChem (CID 22360403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).