1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

C21H21N5O2 — CID 24622763

IUPAC1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)c4cc(C)[nH]c4C)cnc32)c1
InChIInChI=1S/C21H21N5O2/c1-12-5-13(2)7-16(6-12)26-20-18(9-23-26)21(28)25(11-22-20)10-19(27)17-8-14(3)24-15(17)4/h5-9,11,24H,10H2,1-4H3
InChIKeyQDDHWLUYRHHCBU-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.03
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one

1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 24622763) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID24622763
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)c4cc(C)[nH]c4C)cnc32)c1
InChIInChI=1S/C21H21N5O2/c1-12-5-13(2)7-16(6-12)26-20-18(9-23-26)21(28)25(11-22-20)10-19(27)17-8-14(3)24-15(17)4/h5-9,11,24H,10H2,1-4H3
InChIKeyQDDHWLUYRHHCBU-UHFFFAOYSA-N
XLogP3.03
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(methylcarbamoyl)acetamide
CID 30694252
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 30693258
5-[2-(azocan-1-yl)-2-oxoethyl]-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 27893711
3-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46691610
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 30692847
1-(3,5-dimethylphenyl)-5-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 51195291
N-[2-(4-chlorophenyl)ethyl]-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 55377627
N-(2-bromophenyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693387
5-(cyclohexylmethyl)-1-(3,5-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 112772732
1-(3,5-dimethylphenyl)-5-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 55377591
1-(2-methylphenyl)-5-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 78793433
2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]-N-(2-methylcyclohexyl)acetamide
CID 46817587

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one (CID 24622763) is 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C)cc(-n2ncc3c(=O)n(CC(=O)c4cc(C)[nH]c4C)cnc32)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is QDDHWLUYRHHCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-5-13(2)7-16(6-12)26-20-18(9-23-26)21(28)25(11-22-20)10-19(27)17-8-14(3)24-15(17)4/h5-9,11,24H,10H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one?
1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 375.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 24622763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).