2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

C13H18ClF2N3O — CID 51390178

IUPAC2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C13H18ClF2N3O/c1-8-4-3-5-18(6-8)10(20)7-19-9(2)11(14)12(17-19)13(15)16/h8,13H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyLFZDYCACTAEJRV-QMMMGPOBSA-N
MW305.76 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (PubChem CID 51390178) has the molecular formula C13H18ClF2N3O and a molecular weight of 305.76 g/mol. Its IUPAC name is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
PubChem CID51390178
Molecular FormulaC13H18ClF2N3O
Molecular Weight305.76 g/mol
Exact Mass305.11
IUPAC Name2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)F)nn1CC(=O)N1CCC[C@H](C)C1
InChIInChI=1S/C13H18ClF2N3O/c1-8-4-3-5-18(6-8)10(20)7-19-9(2)11(14)12(17-19)13(15)16/h8,13H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyLFZDYCACTAEJRV-QMMMGPOBSA-N
XLogP3.04
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 35763347
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 51390263
4,5-dichloro-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]pyridazin-3-one
CID 95260207
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 154834841
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19582300
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023388
5-chloro-2-[4-[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]piperazin-1-yl]-4-methoxybenzaldehyde
CID 143061571
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19531460
2-(dimethylamino)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 131045839
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 56725380
2-(4-amino-3,5-dimethylpyrazol-1-yl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43502718
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone (CID 51390178) is 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)F)nn1CC(=O)N1CCC[C@H](C)C1.
What is the InChIKey of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
The InChIKey is LFZDYCACTAEJRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18ClF2N3O/c1-8-4-3-5-18(6-8)10(20)7-19-9(2)11(14)12(17-19)13(15)16/h8,13H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone?
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone has a molecular weight of 305.76 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 51390178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).