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

C20H14F3N3O3S — CID 10203145

IUPAC2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIInChI=1S/C20H14F3N3O3S/c1-30(27,28)13-5-7-19(24-11-13)26-17(10-16(25-26)20(22)23)12-4-6-14(15(21)9-12)18-3-2-8-29-18/h2-11,20H,1H3
InChIKeyUKBRPSTXUQSIBT-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.67
Rot. Bonds5

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

2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10203145) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10203145
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1
InChIInChI=1S/C20H14F3N3O3S/c1-30(27,28)13-5-7-19(24-11-13)26-17(10-16(25-26)20(22)23)12-4-6-14(15(21)9-12)18-3-2-8-29-18/h2-11,20H,1H3
InChIKeyUKBRPSTXUQSIBT-UHFFFAOYSA-N
XLogP4.67
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10203145) is 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)c(F)c2)nc1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is UKBRPSTXUQSIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-30(27,28)13-5-7-19(24-11-13)26-17(10-16(25-26)20(22)23)12-4-6-14(15(21)9-12)18-3-2-8-29-18/h2-11,20H,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 433.41 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-[3-fluoro-4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10203145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).