6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H22N4O2 — CID 137277595

IUPAC6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C(C)n2nc(CC3COC3)c3c(=O)[nH]c(C)nc32)cc1
InChIInChI=1S/C19H22N4O2/c1-11-4-6-15(7-5-11)12(2)23-18-17(19(24)21-13(3)20-18)16(22-23)8-14-9-25-10-14/h4-7,12,14H,8-10H2,1-3H3,(H,20,21,24)
InChIKeyPTCJUIPTIXYNOH-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.53
Rot. Bonds4

About 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137277595) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137277595
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(C(C)n2nc(CC3COC3)c3c(=O)[nH]c(C)nc32)cc1
InChIInChI=1S/C19H22N4O2/c1-11-4-6-15(7-5-11)12(2)23-18-17(19(24)21-13(3)20-18)16(22-23)8-14-9-25-10-14/h4-7,12,14H,8-10H2,1-3H3,(H,20,21,24)
InChIKeyPTCJUIPTIXYNOH-UHFFFAOYSA-N
XLogP2.53
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137277590
6-methyl-3-(2,2,2-trifluoroethyl)-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106570
2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]acetaldehyde
CID 137106444
3-(2-hydroxy-2-methylpropyl)-6-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106741
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106566
3-(fluoromethyl)-1-[1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106459
3-(hydroxymethyl)-6-methyl-1-[(1R)-1-[3-methyl-4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137106833
1-[1-(6-cyclopropyl-3-pyridinyl)ethyl]-3,6-dimethyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289719
[2,2-difluoro-2-[6-methyl-4-oxo-1-[1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-3-yl]ethyl] 4-methylbenzenesulfonate
CID 137276128
3-cyclopropyl-6-methyl-1-[1-[4-(trifluoromethoxy)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289743
3-cyclopropyl-1-[1-(3,4-difluorophenyl)ethyl]-6-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137289735
6-methyl-4-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[5,4-d]pyrimidine-3-carbaldehyde
CID 137106435

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137277595) is 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(C(C)n2nc(CC3COC3)c3c(=O)[nH]c(C)nc32)cc1.
What is the InChIKey of 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PTCJUIPTIXYNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-11-4-6-15(7-5-11)12(2)23-18-17(19(24)21-13(3)20-18)16(22-23)8-14-9-25-10-14/h4-7,12,14H,8-10H2,1-3H3,(H,20,21,24).
What are the key properties of 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 338.41 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[1-(4-methylphenyl)ethyl]-3-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).