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

C26H18F3N3O2S2 — CID 59633327

IUPAC3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3-c3cccnc3)s2)c1
InChIInChI=1S/C26H18F3N3O2S2/c1-36(33,34)19-8-4-6-17(14-19)23-11-12-24(35-23)22-15-25(26(27,28)29)31-32(22)21-10-3-2-9-20(21)18-7-5-13-30-16-18/h2-16H,1H3
InChIKeyLDXGLGYRHCKOID-UHFFFAOYSA-N
MW525.58 g/mol
LogP6.75
Rot. Bonds5

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

3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine (PubChem CID 59633327) has the molecular formula C26H18F3N3O2S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
PubChem CID59633327
Molecular FormulaC26H18F3N3O2S2
Molecular Weight525.58 g/mol
Exact Mass525.08
IUPAC Name3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3-c3cccnc3)s2)c1
InChIInChI=1S/C26H18F3N3O2S2/c1-36(33,34)19-8-4-6-17(14-19)23-11-12-24(35-23)22-15-25(26(27,28)29)31-32(22)21-10-3-2-9-20(21)18-7-5-13-30-16-18/h2-16H,1H3
InChIKeyLDXGLGYRHCKOID-UHFFFAOYSA-N
XLogP6.75
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine?
The IUPAC name of 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine (CID 59633327) is 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine.
What is the SMILES notation for 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine?
The canonical SMILES for 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3-c3cccnc3)s2)c1.
What is the InChIKey of 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine?
The InChIKey is LDXGLGYRHCKOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O2S2/c1-36(33,34)19-8-4-6-17(14-19)23-11-12-24(35-23)22-15-25(26(27,28)29)31-32(22)21-10-3-2-9-20(21)18-7-5-13-30-16-18/h2-16H,1H3.
What are the key properties of 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine?
3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine has a molecular weight of 525.58 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]pyridine is sourced from PubChem (CID 59633327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).