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

C19H23ClF2N4O3S — CID 142843250

IUPAC2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H23ClF2N4O3S/c1-13-17(20)18(19(2,21)22)23-26(13)12-16(27)25-10-8-24(9-11-25)14-4-6-15(7-5-14)30(3,28)29/h4-7H,8-12H2,1-3H3
InChIKeyISBAMNCXWLZCSD-UHFFFAOYSA-N
MW460.93 g/mol
LogP2.71
Rot. Bonds5

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

2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone (PubChem CID 142843250) has the molecular formula C19H23ClF2N4O3S and a molecular weight of 460.93 g/mol. Its IUPAC name is 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone
PubChem CID142843250
Molecular FormulaC19H23ClF2N4O3S
Molecular Weight460.93 g/mol
Exact Mass460.11
IUPAC Name2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone
SMILESCc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H23ClF2N4O3S/c1-13-17(20)18(19(2,21)22)23-26(13)12-16(27)25-10-8-24(9-11-25)14-4-6-15(7-5-14)30(3,28)29/h4-7H,8-12H2,1-3H3
InChIKeyISBAMNCXWLZCSD-UHFFFAOYSA-N
XLogP2.71
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 142843237
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
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
2-[4-chloro-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 154541129
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 142843300
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
1-[4-(3-bromo-4-chloro-5-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71719254
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-[5-(4-chlorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethanone
CID 58622952
1-[4-[3-(aminomethyl)-4-chloro-5-methoxyphenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 71718023
1-[4-(4-chloro-2-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 21071087

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone (CID 142843250) is 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone is Cc1c(Cl)c(C(C)(F)F)nn1CC(=O)N1CCN(c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone?
The InChIKey is ISBAMNCXWLZCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF2N4O3S/c1-13-17(20)18(19(2,21)22)23-26(13)12-16(27)25-10-8-24(9-11-25)14-4-6-15(7-5-14)30(3,28)29/h4-7H,8-12H2,1-3H3.
What are the key properties of 2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone?
2-[4-chloro-3-(1,1-difluoroethyl)-5-methylpyrazol-1-yl]-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone has a molecular weight of 460.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(4-methylsulfonylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142843250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).