3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

C21H15F3N2O3S2 — CID 59631652

IUPAC3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(O)c3)s2)c1
InChIInChI=1S/C21H15F3N2O3S2/c1-31(28,29)16-7-2-4-13(10-16)18-8-9-19(30-18)17-12-20(21(22,23)24)25-26(17)14-5-3-6-15(27)11-14/h2-12,27H,1H3
InChIKeyQDMULVMRVLBVCT-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.40
Rot. Bonds4

About 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol

3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (PubChem CID 59631652) has the molecular formula C21H15F3N2O3S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.

Molecular Properties

Compound Name3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
PubChem CID59631652
Molecular FormulaC21H15F3N2O3S2
Molecular Weight464.49 g/mol
Exact Mass464.05
IUPAC Name3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(O)c3)s2)c1
InChIInChI=1S/C21H15F3N2O3S2/c1-31(28,29)16-7-2-4-13(10-16)18-8-9-19(30-18)17-12-20(21(22,23)24)25-26(17)14-5-3-6-15(27)11-14/h2-12,27H,1H3
InChIKeyQDMULVMRVLBVCT-UHFFFAOYSA-N
XLogP5.40
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The IUPAC name of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol (CID 59631652) is 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol.
What is the SMILES notation for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The canonical SMILES for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3cccc(O)c3)s2)c1.
What is the InChIKey of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
The InChIKey is QDMULVMRVLBVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S2/c1-31(28,29)16-7-2-4-13(10-16)18-8-9-19(30-18)17-12-20(21(22,23)24)25-26(17)14-5-3-6-15(27)11-14/h2-12,27H,1H3.
What are the key properties of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol?
3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol has a molecular weight of 464.49 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenol is sourced from PubChem (CID 59631652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).