[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone

C27H24ClF3N4OS — CID 59632560

IUPAC[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C27H24ClF3N4OS/c28-22-5-1-2-6-23(22)35-24(18-25(32-35)27(29,30)31)19-7-9-20(10-8-19)26(36)34-15-13-33(14-16-34)12-11-21-4-3-17-37-21/h1-10,17-18H,11-16H2
InChIKeyANGVTYIDOIYPRY-UHFFFAOYSA-N
MW545.03 g/mol
LogP6.27
Rot. Bonds6

About [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone

[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 59632560) has the molecular formula C27H24ClF3N4OS and a molecular weight of 545.03 g/mol. Its IUPAC name is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
PubChem CID59632560
Molecular FormulaC27H24ClF3N4OS
Molecular Weight545.03 g/mol
Exact Mass544.13
IUPAC Name[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C27H24ClF3N4OS/c28-22-5-1-2-6-23(22)35-24(18-25(32-35)27(29,30)31)19-7-9-20(10-8-19)26(36)34-15-13-33(14-16-34)12-11-21-4-3-17-37-21/h1-10,17-18H,11-16H2
InChIKeyANGVTYIDOIYPRY-UHFFFAOYSA-N
XLogP6.27
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.03
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone (CID 59632560) is [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone is O=C(c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)cc1)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is ANGVTYIDOIYPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4OS/c28-22-5-1-2-6-23(22)35-24(18-25(32-35)27(29,30)31)19-7-9-20(10-8-19)26(36)34-15-13-33(14-16-34)12-11-21-4-3-17-37-21/h1-10,17-18H,11-16H2.
What are the key properties of [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
[4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 545.03 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59632560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).