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

C21H16F3N3O3S — CID 10182188

IUPAC2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIInChI=1S/C21H16F3N3O3S/c1-13-10-14(5-7-16(13)18-4-3-9-30-18)17-11-19(21(22,23)24)26-27(17)20-8-6-15(12-25-20)31(2,28)29/h3-12H,1-2H3
InChIKeyQXONQBDGROHEOE-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.93
Rot. Bonds4

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

2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (PubChem CID 10182188) has the molecular formula C21H16F3N3O3S and a molecular weight of 447.44 g/mol. Its IUPAC name is 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
PubChem CID10182188
Molecular FormulaC21H16F3N3O3S
Molecular Weight447.44 g/mol
Exact Mass447.09
IUPAC Name2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine
SMILESCc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1
InChIInChI=1S/C21H16F3N3O3S/c1-13-10-14(5-7-16(13)18-4-3-9-30-18)17-11-19(21(22,23)24)26-27(17)20-8-6-15(12-25-20)31(2,28)29/h3-12H,1-2H3
InChIKeyQXONQBDGROHEOE-UHFFFAOYSA-N
XLogP4.93
TPSA77.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine (CID 10182188) is 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is Cc1cc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)ccc1-c1ccco1.
What is the InChIKey of 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
The InChIKey is QXONQBDGROHEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3S/c1-13-10-14(5-7-16(13)18-4-3-9-30-18)17-11-19(21(22,23)24)26-27(17)20-8-6-15(12-25-20)31(2,28)29/h3-12H,1-2H3.
What are the key properties of 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine?
2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine has a molecular weight of 447.44 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(furan-2-yl)-3-methylphenyl]-3-(trifluoromethyl)pyrazol-1-yl]-5-methylsulfonylpyridine is sourced from PubChem (CID 10182188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).