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

C25H25N7O2 — CID 135462413

IUPAC1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C25H25N7O2/c1-4-13-34-19-12-11-17(22-26-21(29-30-22)16-9-7-6-8-10-16)14-18(19)23-27-24-20(25(33)28-23)15(3)31-32(24)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,26,29,30)(H,27,28,33)
InChIKeyZYDIZGQDEXIQBU-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.36
Rot. Bonds7

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

1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135462413) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135462413
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1
InChIInChI=1S/C25H25N7O2/c1-4-13-34-19-12-11-17(22-26-21(29-30-22)16-9-7-6-8-10-16)14-18(19)23-27-24-20(25(33)28-23)15(3)31-32(24)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,26,29,30)(H,27,28,33)
InChIKeyZYDIZGQDEXIQBU-UHFFFAOYSA-N
XLogP4.36
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135462413) is 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is CCCOc1ccc(-c2n[nH]c(-c3ccccc3)n2)cc1-c1nc2c(c(C)nn2CC)c(=O)[nH]1.
What is the InChIKey of 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZYDIZGQDEXIQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-4-13-34-19-12-11-17(22-26-21(29-30-22)16-9-7-6-8-10-16)14-18(19)23-27-24-20(25(33)28-23)15(3)31-32(24)5-2/h6-12,14H,4-5,13H2,1-3H3,(H,26,29,30)(H,27,28,33).
What are the key properties of 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 455.52 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-6-[5-(5-phenyl-1H-1,2,4-triazol-3-yl)-2-propoxyphenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135462413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).