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

C22H26N4O4S — CID 98061442

IUPAC5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)[nH]n2c(=O)c1C
InChIInChI=1S/C22H26N4O4S/c1-14-15(2)23-20-13-19(24-26(20)22(14)28)17-8-10-25(11-9-17)21(27)12-16-4-6-18(7-5-16)31(3,29)30/h4-7,13,17,24H,8-12H2,1-3H3
InChIKeyNEBIMNRZGFBGTR-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.99
Rot. Bonds4

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

5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98061442) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98061442
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2cc(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)[nH]n2c(=O)c1C
InChIInChI=1S/C22H26N4O4S/c1-14-15(2)23-20-13-19(24-26(20)22(14)28)17-8-10-25(11-9-17)21(27)12-16-4-6-18(7-5-16)31(3,29)30/h4-7,13,17,24H,8-12H2,1-3H3
InChIKeyNEBIMNRZGFBGTR-UHFFFAOYSA-N
XLogP1.99
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.99
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-3-[2-[2-(5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 123642078
6-fluoro-5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110216147
2-(1-Aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 66831362
2-(2-Aminoethyl)-3-(2-methylsulfonylphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 67509671
5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46952861
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 56531860
4-ethyl-5-(1-{[4-(methylsulfonyl)phenyl]acetyl}piperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 56722850
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-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 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98061442) is 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nc2cc(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)[nH]n2c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NEBIMNRZGFBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-14-15(2)23-20-13-19(24-26(20)22(14)28)17-8-10-25(11-9-17)21(27)12-16-4-6-18(7-5-16)31(3,29)30/h4-7,13,17,24H,8-12H2,1-3H3.
What are the key properties of 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 442.54 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98061442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).