6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C17H16Cl2N4O2 — CID 135908596

IUPAC6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H16Cl2N4O2/c18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13/h5-6,8-9,13H,1-4,7H2,(H,21,22,24)
InChIKeyKTASXULHJYSZLY-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.37
Rot. Bonds3

About 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135908596) has the molecular formula C17H16Cl2N4O2 and a molecular weight of 379.25 g/mol. Its IUPAC name is 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135908596
Molecular FormulaC17H16Cl2N4O2
Molecular Weight379.25 g/mol
Exact Mass378.07
IUPAC Name6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C17H16Cl2N4O2/c18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13/h5-6,8-9,13H,1-4,7H2,(H,21,22,24)
InChIKeyKTASXULHJYSZLY-UHFFFAOYSA-N
XLogP3.37
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908546
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
6-[(3-methoxy-2-pyridinyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908630
4-methoxy-2-[[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135908590
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912138
1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100350
6-(4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136959572

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135908596) is 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2cc(Cl)cc(Cl)c2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is KTASXULHJYSZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2/c18-11-5-10(6-12(19)8-11)7-15-21-16-14(17(24)22-15)9-20-23(16)13-1-3-25-4-2-13/h5-6,8-9,13H,1-4,7H2,(H,21,22,24).
What are the key properties of 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 379.25 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135908596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).