5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole

C25H21F3N2O2S2 — CID 69120821

IUPAC5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(C)c1cc(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H21F3N2O2S2/c1-16(2)22-15-18(30(29-22)23-10-5-4-9-21(23)25(26,27)28)14-19-11-12-24(33-19)17-7-6-8-20(13-17)34(3,31)32/h4-13,15H,1,14H2,2-3H3
InChIKeyYJJKFNAJBQWZPX-UHFFFAOYSA-N
MW502.58 g/mol
LogP6.65
Rot. Bonds6

About 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole

5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole (PubChem CID 69120821) has the molecular formula C25H21F3N2O2S2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
PubChem CID69120821
Molecular FormulaC25H21F3N2O2S2
Molecular Weight502.58 g/mol
Exact Mass502.10
IUPAC Name5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole
SMILESC=C(C)c1cc(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C25H21F3N2O2S2/c1-16(2)22-15-18(30(29-22)23-10-5-4-9-21(23)25(26,27)28)14-19-11-12-24(33-19)17-7-6-8-20(13-17)34(3,31)32/h4-13,15H,1,14H2,2-3H3
InChIKeyYJJKFNAJBQWZPX-UHFFFAOYSA-N
XLogP6.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole (CID 69120821) is 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole is C=C(C)c1cc(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is YJJKFNAJBQWZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2S2/c1-16(2)22-15-18(30(29-22)23-10-5-4-9-21(23)25(26,27)28)14-19-11-12-24(33-19)17-7-6-8-20(13-17)34(3,31)32/h4-13,15H,1,14H2,2-3H3.
What are the key properties of 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole?
5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 502.58 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-methylsulfonylphenyl)thiophen-2-yl]methyl]-3-prop-1-en-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 69120821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).