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

C20H15F2N3O3S — CID 20601429

IUPAC2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIInChI=1S/C20H15F2N3O3S/c1-29(26,27)15-8-9-19(23-12-15)25-17(11-16(24-25)20(21)22)13-4-6-14(7-5-13)18-3-2-10-28-18/h2-12,20H,1H3
InChIKeyFJZDGABVDIUYOM-UHFFFAOYSA-N
MW415.42 g/mol
LogP4.54
Rot. Bonds5

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

2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 20601429) has the molecular formula C20H15F2N3O3S and a molecular weight of 415.42 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID20601429
Molecular FormulaC20H15F2N3O3S
Molecular Weight415.42 g/mol
Exact Mass415.08
IUPAC Name2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1
InChIInChI=1S/C20H15F2N3O3S/c1-29(26,27)15-8-9-19(23-12-15)25-17(11-16(24-25)20(21)22)13-4-6-14(7-5-13)18-3-2-10-28-18/h2-12,20H,1H3
InChIKeyFJZDGABVDIUYOM-UHFFFAOYSA-N
XLogP4.54
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.54
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-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine (CID 20601429) is 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(-n2nc(C(F)F)cc2-c2ccc(-c3ccco3)cc2)nc1.
What is the InChIKey of 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is FJZDGABVDIUYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3O3S/c1-29(26,27)15-8-9-19(23-12-15)25-17(11-16(24-25)20(21)22)13-4-6-14(7-5-13)18-3-2-10-28-18/h2-12,20H,1H3.
What are the key properties of 2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[3-(difluoromethyl)-5-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 415.42 g/mol, XLogP of 4.54, 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-[4-(furan-2-yl)phenyl]pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 20601429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).