1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C19H19N7O2 — CID 135912138

IUPAC1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2cncn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C19H19N7O2/c27-19-15-10-21-26(14-5-7-28-8-6-14)18(15)23-17(24-19)9-13-3-1-2-4-16(13)25-12-20-11-22-25/h1-4,10-12,14H,5-9H2,(H,23,24,27)
InChIKeyTYTDRCRPWFWPBB-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.64
Rot. Bonds4

About 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135912138) has the molecular formula C19H19N7O2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135912138
Molecular FormulaC19H19N7O2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2-n2cncn2)nc2c1cnn2C1CCOCC1
InChIInChI=1S/C19H19N7O2/c27-19-15-10-21-26(14-5-7-28-8-6-14)18(15)23-17(24-19)9-13-3-1-2-4-16(13)25-12-20-11-22-25/h1-4,10-12,14H,5-9H2,(H,23,24,27)
InChIKeyTYTDRCRPWFWPBB-UHFFFAOYSA-N
XLogP1.64
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(oxan-4-yl)-6-[(2-pyrrol-1-ylphenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912143
6-[(2-bromophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908546
6-[(2-methylphenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908672
1-(oxan-4-yl)-6-[[2-(1H-pyrazol-5-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135912172
6-[(3,5-dichlorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908596
1-(oxan-4-yl)-6-(3,3,3-trifluoropropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908588
1-(oxan-4-yl)-6-(oxetan-3-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137255798
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-(4,4-difluorocyclohexyl)-6-[(2-nitrophenyl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137176912
1-(oxan-4-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135908626
1-(4-fluorocyclohexyl)-6-(pyridin-2-ylmethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135862984

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135912138) is 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2-n2cncn2)nc2c1cnn2C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is TYTDRCRPWFWPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2/c27-19-15-10-21-26(14-5-7-28-8-6-14)18(15)23-17(24-19)9-13-3-1-2-4-16(13)25-12-20-11-22-25/h1-4,10-12,14H,5-9H2,(H,23,24,27).
What are the key properties of 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 377.41 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-6-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135912138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).