2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C19H21FN4O3S — CID 110216120

IUPAC2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H21FN4O3S/c1-12-13(2)21-18-11-16(22-24(18)19(12)25)17-5-3-4-10-23(17)28(26,27)15-8-6-14(20)7-9-15/h6-9,11,17,22H,3-5,10H2,1-2H3
InChIKeyPXWAKLKBCHXCDY-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.69
Rot. Bonds3

About 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110216120) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110216120
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C19H21FN4O3S/c1-12-13(2)21-18-11-16(22-24(18)19(12)25)17-5-3-4-10-23(17)28(26,27)15-8-6-14(20)7-9-15/h6-9,11,17,22H,3-5,10H2,1-2H3
InChIKeyPXWAKLKBCHXCDY-UHFFFAOYSA-N
XLogP2.69
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110216120) is 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(C3CCCCN3S(=O)(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PXWAKLKBCHXCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-12-13(2)21-18-11-16(22-24(18)19(12)25)17-5-3-4-10-23(17)28(26,27)15-8-6-14(20)7-9-15/h6-9,11,17,22H,3-5,10H2,1-2H3.
What are the key properties of 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.47 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfonylpiperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110216120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).