2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

C20H24N4O4S — CID 56531860

IUPAC2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N4O4S/c1-12-17(14(3)24-18(21-12)11-19(25)22-24)10-20(26)23(4)13(2)15-6-8-16(9-7-15)29(5,27)28/h6-9,11,13H,10H2,1-5H3,(H,22,25)
InChIKeyODNBDMRXEMFXTO-UHFFFAOYSA-N
MW416.50 g/mol
LogP1.81
Rot. Bonds5

About 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide

2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (PubChem CID 56531860) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
PubChem CID56531860
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
SMILESCc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H24N4O4S/c1-12-17(14(3)24-18(21-12)11-19(25)22-24)10-20(26)23(4)13(2)15-6-8-16(9-7-15)29(5,27)28/h6-9,11,13H,10H2,1-5H3,(H,22,25)
InChIKeyODNBDMRXEMFXTO-UHFFFAOYSA-N
XLogP1.81
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The IUPAC name of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide (CID 56531860) is 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
The InChIKey is ODNBDMRXEMFXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-12-17(14(3)24-18(21-12)11-19(25)22-24)10-20(26)23(4)13(2)15-6-8-16(9-7-15)29(5,27)28/h6-9,11,13H,10H2,1-5H3,(H,22,25).
What are the key properties of 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide?
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide is sourced from PubChem (CID 56531860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).