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

C24H22F3N3O4S3 — CID 59631674

IUPAC3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccnc2C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C24H22F3N3O4S3/c1-23(2,37(4,33)34)21-14-18(30(29-21)17-9-6-12-28-22(17)24(25,26)27)20-11-10-19(35-20)15-7-5-8-16(13-15)36(3,31)32/h5-14H,1-4H3
InChIKeyIYHADXJQIJTDOK-UHFFFAOYSA-N
MW569.65 g/mol
LogP5.36
Rot. Bonds6

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

3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine (PubChem CID 59631674) has the molecular formula C24H22F3N3O4S3 and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
PubChem CID59631674
Molecular FormulaC24H22F3N3O4S3
Molecular Weight569.65 g/mol
Exact Mass569.07
IUPAC Name3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
SMILESCC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccnc2C(F)(F)F)n1)S(C)(=O)=O
InChIInChI=1S/C24H22F3N3O4S3/c1-23(2,37(4,33)34)21-14-18(30(29-21)17-9-6-12-28-22(17)24(25,26)27)20-11-10-19(35-20)15-7-5-8-16(13-15)36(3,31)32/h5-14H,1-4H3
InChIKeyIYHADXJQIJTDOK-UHFFFAOYSA-N
XLogP5.36
TPSA98.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-Pentyl-N-[2-(5-pyrazin-2-yl-3-thiophen-2-yl-1H-pyrazol-4-yl)-ethyl]-benzenesulfonamide
CID 56666643
5-[5-(3-Methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]pyrazole
CID 59632565
1-[(2,4-Difluorophenyl)methyl]-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
CID 68655604
N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-pyrazin-2-ylethanamine
CID 16190616
5-(3-Methylsulfonylphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyridine
CID 122193259
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
1-[(6-Fluoropyridin-3-yl)methyl]-6-[5-(trifluoromethyl)thiophen-2-yl]pyrazolo[4,3-b]pyridine
CID 155399972
US10899741, Example 3
CID 134515419
US10899741, Example 8
CID 139451628
2-[3,5-Dimethyl-1-(4-methylphenyl)sulfonylpyrazol-4-yl]sulfanyl-5-(trifluoromethyl)pyridine
CID 2745231
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 2820356
3-[5-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]prop-2-enenitrile
CID 2821022

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine (CID 59631674) is 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine is CC(C)(c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2cccnc2C(F)(F)F)n1)S(C)(=O)=O.
What is the InChIKey of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine?
The InChIKey is IYHADXJQIJTDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O4S3/c1-23(2,37(4,33)34)21-14-18(30(29-21)17-9-6-12-28-22(17)24(25,26)27)20-11-10-19(35-20)15-7-5-8-16(13-15)36(3,31)32/h5-14H,1-4H3.
What are the key properties of 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine?
3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine has a molecular weight of 569.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(2-methylsulfonylpropan-2-yl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 59631674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).