2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone

C23H21Cl2F3N4O — CID 21071093

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H21Cl2F3N4O/c1-15-19(25)21(23(26,27)28)29-32(15)20(16-5-3-2-4-6-16)22(33)31-13-11-30(12-14-31)18-9-7-17(24)8-10-18/h2-10,20H,11-14H2,1H3
InChIKeyUZEMDMOUTZGRHO-UHFFFAOYSA-N
MW497.35 g/mol
LogP5.46
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone (PubChem CID 21071093) has the molecular formula C23H21Cl2F3N4O and a molecular weight of 497.35 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
PubChem CID21071093
Molecular FormulaC23H21Cl2F3N4O
Molecular Weight497.35 g/mol
Exact Mass496.10
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C23H21Cl2F3N4O/c1-15-19(25)21(23(26,27)28)29-32(15)20(16-5-3-2-4-6-16)22(33)31-13-11-30(12-14-31)18-9-7-17(24)8-10-18/h2-10,20H,11-14H2,1H3
InChIKeyUZEMDMOUTZGRHO-UHFFFAOYSA-N
XLogP5.46
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 110281475
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-phenylacetic acid
CID 58778052
1-[(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-(trifluoromethyl)quinoxalin-2-one
CID 92864956
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
(2S)-2-(4-chlorophenyl)-2-pyridin-3-yl-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 71720882
2-[4-chloro-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 154541129
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 21071114
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetaldehyde
CID 87585980
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
(2R)-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 40591496
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778022

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone (CID 21071093) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone is Cc1c(Cl)c(C(F)(F)F)nn1C(C(=O)N1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone?
The InChIKey is UZEMDMOUTZGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O/c1-15-19(25)21(23(26,27)28)29-32(15)20(16-5-3-2-4-6-16)22(33)31-13-11-30(12-14-31)18-9-7-17(24)8-10-18/h2-10,20H,11-14H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone has a molecular weight of 497.35 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 21071093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).