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

C18H17ClN2O — CID 2958497

IUPAC1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-6-4-3-5-7-14)12-16(20-21)13-8-10-15(19)11-9-13/h3-11,17H,2,12H2,1H3
InChIKeyLRLOJPFTHBSIPG-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.43
Rot. Bonds3

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

1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 2958497) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID2958497
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIInChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-6-4-3-5-7-14)12-16(20-21)13-8-10-15(19)11-9-13/h3-11,17H,2,12H2,1H3
InChIKeyLRLOJPFTHBSIPG-UHFFFAOYSA-N
XLogP4.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole
CID 207753
5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbaldehyde
CID 3125367
4-[(4-Chlorophenyl)methyl]-2-[2-(1-methylpyrrolidin-2-yl)ethyl]phthalazin-1-one
CID 52937223
1-benzoyl-5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 4685291
1-[3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 10149544
1-[3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 24901490
1-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one
CID 3095456
1-(3-phenyl-5-o-tolyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11529216
4-(4-chlorobenzyl)-2-allylphthalazin-1(2H)-one
CID 15959119
N-formyl-5-(-2'-chlorophenyl)-3-phenylpyrazoline (1b)
CID 84973174
N-formyl-5-(-3'-chlorophenyl)-3-phenylpyrazoline (1c)
CID 84973175
5-chloro-2-(4-chlorobenzyl)-6-phenyl-3(2H)-pyridazinone
CID 1472475

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 2958497) is 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is LRLOJPFTHBSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-6-4-3-5-7-14)12-16(20-21)13-8-10-15(19)11-9-13/h3-11,17H,2,12H2,1H3.
What are the key properties of 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 312.80 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 2958497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).