2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C22H19ClF4N4O — CID 21071114

IUPAC2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClF4N4O/c23-19-20(15-4-2-1-3-5-15)31(28-21(19)22(25,26)27)14-18(32)30-12-10-29(11-13-30)17-8-6-16(24)7-9-17/h1-9H,10-14H2
InChIKeyMXIFLDVQWSXNGW-UHFFFAOYSA-N
MW466.87 g/mol
LogP4.71
Rot. Bonds4

About 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 21071114) has the molecular formula C22H19ClF4N4O and a molecular weight of 466.87 g/mol. Its IUPAC name is 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID21071114
Molecular FormulaC22H19ClF4N4O
Molecular Weight466.87 g/mol
Exact Mass466.12
IUPAC Name2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H19ClF4N4O/c23-19-20(15-4-2-1-3-5-15)31(28-21(19)22(25,26)27)14-18(32)30-12-10-29(11-13-30)17-8-6-16(24)7-9-17/h1-9H,10-14H2
InChIKeyMXIFLDVQWSXNGW-UHFFFAOYSA-N
XLogP4.71
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 54.71
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-fluorophenyl)piperazin-1-yl]ethanone
CID 1370410
2-[4-chloro-5-(3-fluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 21070987
3-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanal
CID 174510919
CID 89153625
CID 89153625
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778022
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
CID 1129699
2-[4-chloro-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 154541129
[2-chloro-5-[4-[2-[4-chloro-5-[hydroxy(phenyl)methyl]-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]phenyl]oxidanium
CID 143061741
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;ethane
CID 142843262
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-phenyl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 58778060
1-[4-(4-bromo-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;ethane
CID 142843343
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-iodo-3,5-dimethylpyrazol-1-yl)ethanone
CID 21071008

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 21071114) is 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c(Cl)c1-c1ccccc1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is MXIFLDVQWSXNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF4N4O/c23-19-20(15-4-2-1-3-5-15)31(28-21(19)22(25,26)27)14-18(32)30-12-10-29(11-13-30)17-8-6-16(24)7-9-17/h1-9H,10-14H2.
What are the key properties of 2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-[4-chloro-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 466.87 g/mol, XLogP of 4.71, 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-phenyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 21071114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).