2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

C18H20Cl2F2N4O — CID 142843237

IUPAC2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20Cl2F2N4O/c1-12-16(20)17(18(2,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)14-5-3-4-13(19)10-14/h3-5,10H,6-9,11H2,1-2H3
InChIKeyKMACQMLKTPPUAQ-UHFFFAOYSA-N
MW417.29 g/mol
LogP3.96
Rot. Bonds4

About 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone

2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (PubChem CID 142843237) has the molecular formula C18H20Cl2F2N4O and a molecular weight of 417.29 g/mol. Its IUPAC name is 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
PubChem CID142843237
Molecular FormulaC18H20Cl2F2N4O
Molecular Weight417.29 g/mol
Exact Mass416.10
IUPAC Name2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20Cl2F2N4O/c1-12-16(20)17(18(2,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)14-5-3-4-13(19)10-14/h3-5,10H,6-9,11H2,1-2H3
InChIKeyKMACQMLKTPPUAQ-UHFFFAOYSA-N
XLogP3.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone
CID 142843250
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 27009750
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-propan-2-yloxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843297
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3-methyl-5-phenyl-1,2,4-triazol-1-yl)ethanone
CID 56528726
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
1-[4-(3-amino-4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;1-[4-[4-chloro-3-(methylamino)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;methane
CID 162226345
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
CID 142843212
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(N-ethyl-3-methylanilino)ethanone
CID 109004395

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone (CID 142843237) is 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is Cc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
The InChIKey is KMACQMLKTPPUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F2N4O/c1-12-16(20)17(18(2,21)22)23-26(12)11-15(27)25-8-6-24(7-9-25)14-5-3-4-13(19)10-14/h3-5,10H,6-9,11H2,1-2H3.
What are the key properties of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone has a molecular weight of 417.29 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142843237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).