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

C21H24N4O4S — CID 110214574

IUPAC5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C3CCCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C3)cc2n1
InChIInChI=1S/C21H24N4O4S/c1-14-10-21(27)25-19(22-14)12-18(23-25)16-4-3-9-24(13-16)20(26)11-15-5-7-17(8-6-15)30(2,28)29/h5-8,10,12,16,23H,3-4,9,11,13H2,1-2H3
InChIKeyYEGZKLASFNKIGN-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.68
Rot. Bonds4

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

5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110214574) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110214574
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]c(C3CCCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C3)cc2n1
InChIInChI=1S/C21H24N4O4S/c1-14-10-21(27)25-19(22-14)12-18(23-25)16-4-3-9-24(13-16)20(26)11-15-5-7-17(8-6-15)30(2,28)29/h5-8,10,12,16,23H,3-4,9,11,13H2,1-2H3
InChIKeyYEGZKLASFNKIGN-UHFFFAOYSA-N
XLogP1.68
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110214574) is 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]c(C3CCCN(C(=O)Cc4ccc(S(C)(=O)=O)cc4)C3)cc2n1.
What is the InChIKey of 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is YEGZKLASFNKIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-10-21(27)25-19(22-14)12-18(23-25)16-4-3-9-24(13-16)20(26)11-15-5-7-17(8-6-15)30(2,28)29/h5-8,10,12,16,23H,3-4,9,11,13H2,1-2H3.
What are the key properties of 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 428.51 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110214574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).