3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

C20H18ClFN4O — CID 162784385

IUPAC3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1C(Cc2ccc(Cl)c(F)c2)CCCN1c1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C20H18ClFN4O/c21-16-4-3-13(11-17(16)22)10-15-2-1-9-26(20(15)27)19-12-18(24-25-19)14-5-7-23-8-6-14/h3-8,11-12,15H,1-2,9-10H2,(H,24,25)
InChIKeyXAVNXJBEPSCGQS-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.25
Rot. Bonds4

About 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one

3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (PubChem CID 162784385) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
PubChem CID162784385
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC Name3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
SMILESO=C1C(Cc2ccc(Cl)c(F)c2)CCCN1c1cc(-c2ccncc2)[nH]n1
InChIInChI=1S/C20H18ClFN4O/c21-16-4-3-13(11-17(16)22)10-15-2-1-9-26(20(15)27)19-12-18(24-25-19)14-5-7-23-8-6-14/h3-8,11-12,15H,1-2,9-10H2,(H,24,25)
InChIKeyXAVNXJBEPSCGQS-UHFFFAOYSA-N
XLogP4.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784404
(3S)-3-[(3,4-difluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784547
(3S)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784441
(3R)-3-[(3-fluoro-4-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784495
2-fluoro-4-[[(3R)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784490
2-fluoro-5-[[(3S)-2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]methyl]benzonitrile
CID 162784475
(3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)azepan-2-one
CID 162784532
3-[(4-fluoro-3-isocyanophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 162784463
4-[[2-oxo-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]methyl]benzonitrile
CID 162784457
3-[(4-chlorophenyl)methyl]-1-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)piperidin-2-one
CID 162784483
(3R)-3-[(4-chlorophenyl)methyl]-4-methyl-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperazin-2-one
CID 162784388
3-[(6-chloro-3-pyridinyl)methyl]-1-(4-fluoro-5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one
CID 162784501

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one (CID 162784385) is 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is O=C1C(Cc2ccc(Cl)c(F)c2)CCCN1c1cc(-c2ccncc2)[nH]n1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
The InChIKey is XAVNXJBEPSCGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-4-3-13(11-17(16)22)10-15-2-1-9-26(20(15)27)19-12-18(24-25-19)14-5-7-23-8-6-14/h3-8,11-12,15H,1-2,9-10H2,(H,24,25).
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one?
3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one has a molecular weight of 384.84 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methyl]-1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-2-one is sourced from PubChem (CID 162784385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).