2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

C20H13F4N3O3S — CID 10114889

IUPAC2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIInChI=1S/C20H13F4N3O3S/c1-31(28,29)13-5-7-19(25-11-13)27-16(10-18(26-27)20(22,23)24)12-4-6-14(15(21)9-12)17-3-2-8-30-17/h2-11H,1H3
InChIKeyPVQGBHNBOMNFIF-UHFFFAOYSA-N
MW451.40 g/mol
LogP4.76
Rot. Bonds4

About 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine

2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10114889) has the molecular formula C20H13F4N3O3S and a molecular weight of 451.40 g/mol. Its IUPAC name is 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10114889
Molecular FormulaC20H13F4N3O3S
Molecular Weight451.40 g/mol
Exact Mass451.06
IUPAC Name2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIInChI=1S/C20H13F4N3O3S/c1-31(28,29)13-5-7-19(25-11-13)27-16(10-18(26-27)20(22,23)24)12-4-6-14(15(21)9-12)17-3-2-8-30-17/h2-11H,1H3
InChIKeyPVQGBHNBOMNFIF-UHFFFAOYSA-N
XLogP4.76
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10114889) is 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1.
What is the InChIKey of 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is PVQGBHNBOMNFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3S/c1-31(28,29)13-5-7-19(25-11-13)27-16(10-18(26-27)20(22,23)24)12-4-6-14(15(21)9-12)17-3-2-8-30-17/h2-11H,1H3.
What are the key properties of 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 451.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-fluoro-4-(furan-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).