3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H16FN3O3S — CID 10620815

IUPAC3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C20H16FN3O3S/c1-12-11-17(25)24-20(22-12)18(13-3-7-15(21)8-4-13)19(23-24)14-5-9-16(10-6-14)28(2,26)27/h3-11,23H,1-2H3
InChIKeyQCDQXRBKCIMERE-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.21
Rot. Bonds3

About 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 10620815) has the molecular formula C20H16FN3O3S and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID10620815
Molecular FormulaC20H16FN3O3S
Molecular Weight397.43 g/mol
Exact Mass397.09
IUPAC Name3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C20H16FN3O3S/c1-12-11-17(25)24-20(22-12)18(13-3-7-15(21)8-4-13)19(23-24)14-5-9-16(10-6-14)28(2,26)27/h3-11,23H,1-2H3
InChIKeyQCDQXRBKCIMERE-UHFFFAOYSA-N
XLogP3.21
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 10620815) is 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2n1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QCDQXRBKCIMERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3S/c1-12-11-17(25)24-20(22-12)18(13-3-7-15(21)8-4-13)19(23-24)14-5-9-16(10-6-14)28(2,26)27/h3-11,23H,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 397.43 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-2-(4-methylsulfonylphenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 10620815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).