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

C22H26N4O4S — CID 46952861

IUPAC5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2[nH]c(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2n1
InChIInChI=1S/C22H26N4O4S/c1-3-17-13-22(28)26-20(23-17)14-19(24-26)16-8-10-25(11-9-16)21(27)12-15-4-6-18(7-5-15)31(2,29)30/h4-7,13-14,16,24H,3,8-12H2,1-2H3
InChIKeyCJUCSYDSQWJSPE-UHFFFAOYSA-N
MW442.54 g/mol
LogP1.94
Rot. Bonds5

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

5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 46952861) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID46952861
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2[nH]c(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2n1
InChIInChI=1S/C22H26N4O4S/c1-3-17-13-22(28)26-20(23-17)14-19(24-26)16-8-10-25(11-9-16)21(27)12-15-4-6-18(7-5-15)31(2,29)30/h4-7,13-14,16,24H,3,8-12H2,1-2H3
InChIKeyCJUCSYDSQWJSPE-UHFFFAOYSA-N
XLogP1.94
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 46952861) is 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1cc(=O)n2[nH]c(C3CCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)CC3)cc2n1.
What is the InChIKey of 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CJUCSYDSQWJSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-3-17-13-22(28)26-20(23-17)14-19(24-26)16-8-10-25(11-9-16)21(27)12-15-4-6-18(7-5-15)31(2,29)30/h4-7,13-14,16,24H,3,8-12H2,1-2H3.
What are the key properties of 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-ethyl-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 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-4-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46952861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).