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

C23H18ClF3N2OS — CID 59631675

IUPAC2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClF3N2OS/c1-22(2,30)21-13-18(29(28-21)17-9-4-3-8-16(17)24)20-11-10-19(31-20)14-6-5-7-15(12-14)23(25,26)27/h3-13,30H,1-2H3
InChIKeyMCMBGOMSHWJDFU-UHFFFAOYSA-N
MW462.92 g/mol
LogP7.17
Rot. Bonds4

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

2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol (PubChem CID 59631675) has the molecular formula C23H18ClF3N2OS and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
PubChem CID59631675
Molecular FormulaC23H18ClF3N2OS
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol
SMILESCC(C)(O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C23H18ClF3N2OS/c1-22(2,30)21-13-18(29(28-21)17-9-4-3-8-16(17)24)20-11-10-19(31-20)14-6-5-7-15(12-14)23(25,26)27/h3-13,30H,1-2H3
InChIKeyMCMBGOMSHWJDFU-UHFFFAOYSA-N
XLogP7.17
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.92
LogP ≤ 57.17
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-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol (CID 59631675) is 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol is CC(C)(O)c1cc(-c2ccc(-c3cccc(C(F)(F)F)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
The InChIKey is MCMBGOMSHWJDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2OS/c1-22(2,30)21-13-18(29(28-21)17-9-4-3-8-16(17)24)20-11-10-19(31-20)14-6-5-7-15(12-14)23(25,26)27/h3-13,30H,1-2H3.
What are the key properties of 2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol?
2-[1-(2-chlorophenyl)-5-[5-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol has a molecular weight of 462.92 g/mol, XLogP of 7.17, 4 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-[3-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazol-3-yl]propan-2-ol is sourced from PubChem (CID 59631675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).