6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H23FN4O4S — CID 110216147

IUPAC6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCCCN3C(=O)Cc3ccc(S(C)(=O)=O)cc3)[nH]n2c(=O)c1F
InChIInChI=1S/C21H23FN4O4S/c1-13-20(22)21(28)26-18(23-13)12-16(24-26)17-5-3-4-10-25(17)19(27)11-14-6-8-15(9-7-14)31(2,29)30/h6-9,12,17,24H,3-5,10-11H2,1-2H3
InChIKeyOYWNHMHSHOFZQM-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.17
Rot. Bonds4

About 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110216147) has the molecular formula C21H23FN4O4S and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110216147
Molecular FormulaC21H23FN4O4S
Molecular Weight446.50 g/mol
Exact Mass446.14
IUPAC Name6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCCCN3C(=O)Cc3ccc(S(C)(=O)=O)cc3)[nH]n2c(=O)c1F
InChIInChI=1S/C21H23FN4O4S/c1-13-20(22)21(28)26-18(23-13)12-16(24-26)17-5-3-4-10-25(17)19(27)11-14-6-8-15(9-7-14)31(2,29)30/h6-9,12,17,24H,3-5,10-11H2,1-2H3
InChIKeyOYWNHMHSHOFZQM-UHFFFAOYSA-N
XLogP2.17
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methyl-6-(4-methylsulfonylphenyl)-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307025
4-fluoro-N-methyl-3-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 66624914
4-fluoro-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 123642078
2-[1-[2-(4-fluorophenyl)sulfonylacetyl]piperidin-2-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216042
2-[1-[2-(4-fluorophenyl)acetyl]piperidin-2-yl]-5,6-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216089
2-(1-Aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 66831362
5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46952861
5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92415244
5-ethyl-2-[(2S)-1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418688
5-ethyl-2-[(2R)-1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 92418689
5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98061442
5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110214574

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110216147) is 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(C3CCCCN3C(=O)Cc3ccc(S(C)(=O)=O)cc3)[nH]n2c(=O)c1F.
What is the InChIKey of 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OYWNHMHSHOFZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4S/c1-13-20(22)21(28)26-18(23-13)12-16(24-26)17-5-3-4-10-25(17)19(27)11-14-6-8-15(9-7-14)31(2,29)30/h6-9,12,17,24H,3-5,10-11H2,1-2H3.
What are the key properties of 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 446.50 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110216147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).