[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol

C21H23FN2O3S — CID 168837418

IUPAC[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCC(C)Cn1nc(F)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14(2)12-24-19(11-21(22)23-24)16-6-4-15(5-7-16)17-8-9-18(13-25)20(10-17)28(3,26)27/h4-11,14,25H,12-13H2,1-3H3
InChIKeyBPTIYQGLRZREEH-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.91
Rot. Bonds6

About [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 168837418) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol
PubChem CID168837418
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCC(C)Cn1nc(F)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H23FN2O3S/c1-14(2)12-24-19(11-21(22)23-24)16-6-4-15(5-7-16)17-8-9-18(13-25)20(10-17)28(3,26)27/h4-11,14,25H,12-13H2,1-3H3
InChIKeyBPTIYQGLRZREEH-UHFFFAOYSA-N
XLogP3.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 168837418) is [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol is CC(C)Cn1nc(F)cc1-c1ccc(-c2ccc(CO)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The InChIKey is BPTIYQGLRZREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-14(2)12-24-19(11-21(22)23-24)16-6-4-15(5-7-16)17-8-9-18(13-25)20(10-17)28(3,26)27/h4-11,14,25H,12-13H2,1-3H3.
What are the key properties of [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol?
[4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 402.49 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-1-(2-methylpropyl)pyrazol-5-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 168837418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).