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

C21H17F2N3O3S — CID 118664857

IUPAC2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CO)cc4)cnc23)c1
InChIInChI=1S/C21H17F2N3O3S/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/h2-12,27H,13H2,1H3
InChIKeyAJYLWWGAOUGPPT-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.55
Rot. Bonds5

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

2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol (PubChem CID 118664857) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol.

Molecular Properties

Compound Name2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol
PubChem CID118664857
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol
SMILESCS(=O)(=O)c1cccc(-c2cnn3cc(-c4ccc(C(F)(F)CO)cc4)cnc23)c1
InChIInChI=1S/C21H17F2N3O3S/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/h2-12,27H,13H2,1H3
InChIKeyAJYLWWGAOUGPPT-UHFFFAOYSA-N
XLogP3.55
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol (CID 118664857) is 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol.
What is the SMILES notation for 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol?
The canonical SMILES for 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol is 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?
The InChIKey is AJYLWWGAOUGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/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/h2-12,27H,13H2,1H3.
What are the key properties of 2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol?
2,2-difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol has a molecular weight of 429.45 g/mol, XLogP of 3.55, 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 is sourced from PubChem (CID 118664857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).