2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol

C25H20ClF3N2OS — CID 59631739

IUPAC2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H20ClF3N2OS/c1-24(2,32)23-15-21(31(30-23)20-6-4-3-5-19(20)26)22-14-13-18(33-22)12-9-16-7-10-17(11-8-16)25(27,28)29/h3-15,32H,1-2H3/b12-9+
InChIKeyQTGGTIIGILFTOD-FMIVXFBMSA-N
MW488.96 g/mol
LogP7.67
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol

2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631739) has the molecular formula C25H20ClF3N2OS and a molecular weight of 488.96 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631739
Molecular FormulaC25H20ClF3N2OS
Molecular Weight488.96 g/mol
Exact Mass488.09
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H20ClF3N2OS/c1-24(2,32)23-15-21(31(30-23)20-6-4-3-5-19(20)26)22-14-13-18(33-22)12-9-16-7-10-17(11-8-16)25(27,28)29/h3-15,32H,1-2H3/b12-9+
InChIKeyQTGGTIIGILFTOD-FMIVXFBMSA-N
XLogP7.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.96
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631739) is 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(/C=C/c3ccc(C(F)(F)F)cc3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is QTGGTIIGILFTOD-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H20ClF3N2OS/c1-24(2,32)23-15-21(31(30-23)20-6-4-3-5-19(20)26)22-14-13-18(33-22)12-9-16-7-10-17(11-8-16)25(27,28)29/h3-15,32H,1-2H3/b12-9+.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 488.96 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).