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

C18H17ClN2O — CID 25147359

IUPAC1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-8-10-15(19)11-9-14)12-16(20-21)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyRNIPSPODSCRMSE-UHFFFAOYSA-N
MW312.80 g/mol
LogP4.43
Rot. Bonds3

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

1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 25147359) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID25147359
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-8-10-15(19)11-9-14)12-16(20-21)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyRNIPSPODSCRMSE-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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 25147359) is 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is RNIPSPODSCRMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-2-18(22)21-17(14-8-10-15(19)11-9-14)12-16(20-21)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3-(4-chlorophenyl)-5-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-[3-(4-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 25147359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).