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

C23H25ClFN3O — CID 46029793

IUPAC1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C23H25ClFN3O/c1-16-6-4-5-13-27(16)15-23(29)28-22(19-7-2-3-8-20(19)24)14-21(26-28)17-9-11-18(25)12-10-17/h2-3,7-12,16,22H,4-6,13-15H2,1H3
InChIKeyREACVQCBRXOSLI-UHFFFAOYSA-N
MW413.92 g/mol
LogP5.03
Rot. Bonds4

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

1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (PubChem CID 46029793) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
PubChem CID46029793
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone
SMILESCC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl
InChIInChI=1S/C23H25ClFN3O/c1-16-6-4-5-13-27(16)15-23(29)28-22(19-7-2-3-8-20(19)24)14-21(26-28)17-9-11-18(25)12-10-17/h2-3,7-12,16,22H,4-6,13-15H2,1H3
InChIKeyREACVQCBRXOSLI-UHFFFAOYSA-N
XLogP5.03
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone (CID 46029793) is 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is CC1CCCCN1CC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1Cl.
What is the InChIKey of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
The InChIKey is REACVQCBRXOSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-16-6-4-5-13-27(16)15-23(29)28-22(19-7-2-3-8-20(19)24)14-21(26-28)17-9-11-18(25)12-10-17/h2-3,7-12,16,22H,4-6,13-15H2,1H3.
What are the key properties of 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone?
1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone has a molecular weight of 413.92 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 46029793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).