3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

C23H23ClFN3O — CID 110268799

IUPAC3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C23H23ClFN3O/c24-19-8-3-16(4-9-19)5-12-22(29)28-13-1-2-18(15-28)23-21(14-26-27-23)17-6-10-20(25)11-7-17/h3-4,6-11,14,18H,1-2,5,12-13,15H2,(H,26,27)
InChIKeyKRGWFDNULLIYIM-UHFFFAOYSA-N
MW411.91 g/mol
LogP5.21
Rot. Bonds5

About 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (PubChem CID 110268799) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
PubChem CID110268799
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(Cl)cc1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C23H23ClFN3O/c24-19-8-3-16(4-9-19)5-12-22(29)28-13-1-2-18(15-28)23-21(14-26-27-23)17-6-10-20(25)11-7-17/h3-4,6-11,14,18H,1-2,5,12-13,15H2,(H,26,27)
InChIKeyKRGWFDNULLIYIM-UHFFFAOYSA-N
XLogP5.21
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.91
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 70756873
1-[3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 110268818
3-hydroxy-1-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 56747337
N-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methylpropanamide
CID 95201886
5-[2-[(3R)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]-2-methyl-1H-pyrimidin-6-one
CID 95216679
[(3S)-3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95840214
N-[3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-3-oxopropyl]acetamide
CID 70731856
3-(4-chlorophenyl)-1-[3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 110104195
1-[(3S)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 95844950
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110268757
[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 70775154
2-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-5-hydroxypyran-4-one
CID 56738820

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one (CID 110268799) is 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is O=C(CCc1ccc(Cl)cc1)N1CCCC(c2[nH]ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
The InChIKey is KRGWFDNULLIYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c24-19-8-3-16(4-9-19)5-12-22(29)28-13-1-2-18(15-28)23-21(14-26-27-23)17-6-10-20(25)11-7-17/h3-4,6-11,14,18H,1-2,5,12-13,15H2,(H,26,27).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one has a molecular weight of 411.91 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110268799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).