[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol

C21H18FN3O3S — CID 10645293

IUPAC[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESCc1c(CO)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIInChI=1S/C21H18FN3O3S/c1-13-16(12-26)11-23-21-19(14-3-7-17(22)8-4-14)20(24-25(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-11,26H,12H2,1-2H3
InChIKeyITTSPQBSUKYEMX-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.41
Rot. Bonds4

About [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol

[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (PubChem CID 10645293) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
PubChem CID10645293
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol
SMILESCc1c(CO)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12
InChIInChI=1S/C21H18FN3O3S/c1-13-16(12-26)11-23-21-19(14-3-7-17(22)8-4-14)20(24-25(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-11,26H,12H2,1-2H3
InChIKeyITTSPQBSUKYEMX-UHFFFAOYSA-N
XLogP3.41
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The IUPAC name of [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol (CID 10645293) is [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol.
What is the SMILES notation for [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The canonical SMILES for [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is Cc1c(CO)cnc2c(-c3ccc(F)cc3)c(-c3ccc(S(C)(=O)=O)cc3)nn12.
What is the InChIKey of [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
The InChIKey is ITTSPQBSUKYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-13-16(12-26)11-23-21-19(14-3-7-17(22)8-4-14)20(24-25(13)21)15-5-9-18(10-6-15)29(2,27)28/h3-11,26H,12H2,1-2H3.
What are the key properties of [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol?
[3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol has a molecular weight of 411.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-7-methyl-2-(4-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanol is sourced from PubChem (CID 10645293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).