1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

C23H23ClFN3O2 — CID 71708672

IUPAC1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-15-20(22(27-26-15)16-2-8-19(25)9-3-16)14-21(29)28-12-10-23(30,11-13-28)17-4-6-18(24)7-5-17/h2-9,30H,10-14H2,1H3,(H,26,27)
InChIKeyAVUJEVMTSHDILG-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.23
Rot. Bonds4

About 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone

1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (PubChem CID 71708672) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
PubChem CID71708672
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
SMILESCc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H23ClFN3O2/c1-15-20(22(27-26-15)16-2-8-19(25)9-3-16)14-21(29)28-12-10-23(30,11-13-28)17-4-6-18(24)7-5-17/h2-9,30H,10-14H2,1H3,(H,26,27)
InChIKeyAVUJEVMTSHDILG-UHFFFAOYSA-N
XLogP4.23
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone (CID 71708672) is 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)N1CCC(O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
The InChIKey is AVUJEVMTSHDILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/c1-15-20(22(27-26-15)16-2-8-19(25)9-3-16)14-21(29)28-12-10-23(30,11-13-28)17-4-6-18(24)7-5-17/h2-9,30H,10-14H2,1H3,(H,26,27).
What are the key properties of 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone?
1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone has a molecular weight of 427.91 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-[3-(4-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 71708672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).