5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one

C21H25N5O4S — CID 56550164

IUPAC5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc4cc(=O)[nH]n4c3C)CC2)cc1
InChIInChI=1S/C21H25N5O4S/c1-14-4-6-17(7-5-14)31(29,30)25-10-8-24(9-11-25)21(28)12-18-15(2)22-19-13-20(27)23-26(19)16(18)3/h4-7,13H,8-12H2,1-3H3,(H,23,27)
InChIKeyJOTAQDXKEBIFCL-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.02
Rot. Bonds4

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

5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one (PubChem CID 56550164) has the molecular formula C21H25N5O4S and a molecular weight of 443.53 g/mol. Its IUPAC name is 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one.

Molecular Properties

Compound Name5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
PubChem CID56550164
Molecular FormulaC21H25N5O4S
Molecular Weight443.53 g/mol
Exact Mass443.16
IUPAC Name5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc4cc(=O)[nH]n4c3C)CC2)cc1
InChIInChI=1S/C21H25N5O4S/c1-14-4-6-17(7-5-14)31(29,30)25-10-8-24(9-11-25)21(28)12-18-15(2)22-19-13-20(27)23-26(19)16(18)3/h4-7,13H,8-12H2,1-3H3,(H,23,27)
InChIKeyJOTAQDXKEBIFCL-UHFFFAOYSA-N
XLogP1.02
TPSA107.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The IUPAC name of 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one (CID 56550164) is 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one.
What is the SMILES notation for 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The canonical SMILES for 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc4cc(=O)[nH]n4c3C)CC2)cc1.
What is the InChIKey of 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
The InChIKey is JOTAQDXKEBIFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S/c1-14-4-6-17(7-5-14)31(29,30)25-10-8-24(9-11-25)21(28)12-18-15(2)22-19-13-20(27)23-26(19)16(18)3/h4-7,13H,8-12H2,1-3H3,(H,23,27).
What are the key properties of 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one?
5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one has a molecular weight of 443.53 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-1H-pyrazolo[1,5-a]pyrimidin-2-one is sourced from PubChem (CID 56550164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).