1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

C20H16N8O — CID 138989665

IUPAC1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2cccc(-n3cncn3)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H16N8O/c29-19-17-11-23-28(15-6-2-1-3-7-15)18(17)25-20(26-19)22-10-14-5-4-8-16(9-14)27-13-21-12-24-27/h1-9,11-13H,10H2,(H2,22,25,26,29)
InChIKeyPXIVNPXVJDOMQS-UHFFFAOYSA-N
MW384.40 g/mol
LogP2.30
Rot. Bonds5

About 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 138989665) has the molecular formula C20H16N8O and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID138989665
Molecular FormulaC20H16N8O
Molecular Weight384.40 g/mol
Exact Mass384.14
IUPAC Name1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCc2cccc(-n3cncn3)c2)nc2c1cnn2-c1ccccc1
InChIInChI=1S/C20H16N8O/c29-19-17-11-23-28(15-6-2-1-3-7-15)18(17)25-20(26-19)22-10-14-5-4-8-16(9-14)27-13-21-12-24-27/h1-9,11-13H,10H2,(H2,22,25,26,29)
InChIKeyPXIVNPXVJDOMQS-UHFFFAOYSA-N
XLogP2.30
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3-methylphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274759
6-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274997
6-[(3-fluoro-4-methoxyphenyl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258246
1-phenyl-6-(pyridin-2-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136528257
2-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-3H-quinazolin-4-one
CID 167886339
6-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137271118
4-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]-1H-quinolin-2-one
CID 137271889
N,N-dimethyl-4-[[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)amino]methyl]benzamide
CID 137272700
6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137274782
1-phenyl-6-(1,3-thiazol-4-ylmethylamino)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 154741360
6-(cyclopropylmethylamino)-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 167962667
6-[2-[4-(hydroxymethyl)phenyl]ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137273758

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 138989665) is 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(NCc2cccc(-n3cncn3)c2)nc2c1cnn2-c1ccccc1.
What is the InChIKey of 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PXIVNPXVJDOMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N8O/c29-19-17-11-23-28(15-6-2-1-3-7-15)18(17)25-20(26-19)22-10-14-5-4-8-16(9-14)27-13-21-12-24-27/h1-9,11-13H,10H2,(H2,22,25,26,29).
What are the key properties of 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 384.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-6-[[3-(1,2,4-triazol-1-yl)phenyl]methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 138989665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).