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

C23H18ClF3N2OS — CID 59632191

IUPAC2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H18ClF3N2OS/c1-22(2,30)15-9-7-14(8-10-15)19-11-12-20(31-19)18-13-21(23(25,26)27)28-29(18)17-6-4-3-5-16(17)24/h3-13,30H,1-2H3
InChIKeyIYQRPTUUFTZXRC-UHFFFAOYSA-N
MW462.92 g/mol
LogP7.17
Rot. Bonds4

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

2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol (PubChem CID 59632191) has the molecular formula C23H18ClF3N2OS and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol
PubChem CID59632191
Molecular FormulaC23H18ClF3N2OS
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H18ClF3N2OS/c1-22(2,30)15-9-7-14(8-10-15)19-11-12-20(31-19)18-13-21(23(25,26)27)28-29(18)17-6-4-3-5-16(17)24/h3-13,30H,1-2H3
InChIKeyIYQRPTUUFTZXRC-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-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol (CID 59632191) is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1.
What is the InChIKey of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol?
The InChIKey is IYQRPTUUFTZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2OS/c1-22(2,30)15-9-7-14(8-10-15)19-11-12-20(31-19)18-13-21(23(25,26)27)28-29(18)17-6-4-3-5-16(17)24/h3-13,30H,1-2H3.
What are the key properties of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol?
2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]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-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 59632191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).