2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine

C22H18FN3O2S — CID 11553254

IUPAC2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C22H18FN3O2S/c1-14-4-3-5-21(25-14)22-19(13-24-26-22)16-8-11-20(23)18(12-16)15-6-9-17(10-7-15)29(2,27)28/h3-13H,1-2H3,(H,24,26)
InChIKeyLFGCEVYJSFUWRF-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.66
Rot. Bonds4

About 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine

2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine (PubChem CID 11553254) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine.

Molecular Properties

Compound Name2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine
PubChem CID11553254
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC Name2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine
SMILESCc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C22H18FN3O2S/c1-14-4-3-5-21(25-14)22-19(13-24-26-22)16-8-11-20(23)18(12-16)15-6-9-17(10-7-15)29(2,27)28/h3-13H,1-2H3,(H,24,26)
InChIKeyLFGCEVYJSFUWRF-UHFFFAOYSA-N
XLogP4.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine?
The IUPAC name of 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine (CID 11553254) is 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine.
What is the SMILES notation for 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine?
The canonical SMILES for 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine is Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine?
The InChIKey is LFGCEVYJSFUWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-14-4-3-5-21(25-14)22-19(13-24-26-22)16-8-11-20(23)18(12-16)15-6-9-17(10-7-15)29(2,27)28/h3-13H,1-2H3,(H,24,26).
What are the key properties of 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine?
2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine has a molecular weight of 407.47 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-3-(4-methylsulfonylphenyl)phenyl]-1H-pyrazol-5-yl]-6-methylpyridine is sourced from PubChem (CID 11553254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).