2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane

C23H23F2N3O3S — CID 145001849

IUPAC2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane
SMILESCC.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CO)cc4)cnc23)c1
InChIInChI=1S/C21H17F2N3O3S.C2H6/c1-30(28,29)18-4-2-3-15(9-18)19-11-25-26-12-16(10-24-20(19)26)14-5-7-17(8-6-14)21(22,23)13-27;1-2/h2-12,27H,13H2,1H3;1-2H3
InChIKeyVBOLYQZGFVOETM-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.58
Rot. Bonds5

About 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane

2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane (PubChem CID 145001849) has the molecular formula C23H23F2N3O3S and a molecular weight of 459.52 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane
PubChem CID145001849
Molecular FormulaC23H23F2N3O3S
Molecular Weight459.52 g/mol
Exact Mass459.14
IUPAC Name2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane
SMILESCC.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CO)cc4)cnc23)c1
InChIInChI=1S/C21H17F2N3O3S.C2H6/c1-30(28,29)18-4-2-3-15(9-18)19-11-25-26-12-16(10-24-20(19)26)14-5-7-17(8-6-14)21(22,23)13-27;1-2/h2-12,27H,13H2,1H3;1-2H3
InChIKeyVBOLYQZGFVOETM-UHFFFAOYSA-N
XLogP4.58
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-Methylsulfonyl-1-phenylpropan-2-yl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 66964172
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyrazolo[1,5-a]pyrimidine
CID 10643550
3-(4-Fluoro-phenyl)-2-(4-methanesulfonyl-phenyl)-5,6-dimethyl-pyrazolo[1,5-a]pyrimidine
CID 10715707
3-(2,4-Difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 10501874
[3-(4-Fluorophenyl)-6-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 10573678
[3-(4-Fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
CID 10645293
3-(3,4-Difluorophenyl)-6,7-dimethyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 10645404
6,7-Dimethyl-3-(4-methylphenyl)-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 10668193
6-(Fluoromethyl)-3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 11795989
7-[1-(2-Methylsulfonylphenyl)propan-2-yl]-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine
CID 66964171
2,2-Difluoro-2-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)ethanol
CID 118664609
4-[2,2-Difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethyl]morpholine
CID 118664762

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane?
The IUPAC name of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane (CID 145001849) is 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane.
What is the SMILES notation for 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane?
The canonical SMILES for 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane is CC.CS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CO)cc4)cnc23)c1.
What is the InChIKey of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane?
The InChIKey is VBOLYQZGFVOETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S.C2H6/c1-30(28,29)18-4-2-3-15(9-18)19-11-25-26-12-16(10-24-20(19)26)14-5-7-17(8-6-14)21(22,23)13-27;1-2/h2-12,27H,13H2,1H3;1-2H3.
What are the key properties of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane?
2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane has a molecular weight of 459.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane is sourced from PubChem (CID 145001849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).