3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C20H22N8O — CID 90126913

IUPAC3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C(/N=N/N)c1c(CCC)[nH]n2c(=O)cc(-c3ccc4c(cnn4CC)c3)nc12
InChIInChI=1S/C20H22N8O/c1-4-6-15-19(12(3)24-26-21)20-23-16(10-18(29)28(20)25-15)13-7-8-17-14(9-13)11-22-27(17)5-2/h7-11,25H,3-6H2,1-2H3,(H2,21,24)
InChIKeyKBQOOSAPTNMMFZ-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.31
Rot. Bonds6

About 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 90126913) has the molecular formula C20H22N8O and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID90126913
Molecular FormulaC20H22N8O
Molecular Weight390.45 g/mol
Exact Mass390.19
IUPAC Name3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESC=C(/N=N/N)c1c(CCC)[nH]n2c(=O)cc(-c3ccc4c(cnn4CC)c3)nc12
InChIInChI=1S/C20H22N8O/c1-4-6-15-19(12(3)24-26-21)20-23-16(10-18(29)28(20)25-15)13-7-8-17-14(9-13)11-22-27(17)5-2/h7-11,25H,3-6H2,1-2H3,(H2,21,24)
InChIKeyKBQOOSAPTNMMFZ-UHFFFAOYSA-N
XLogP3.31
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 90126913) is 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is C=C(/N=N/N)c1c(CCC)[nH]n2c(=O)cc(-c3ccc4c(cnn4CC)c3)nc12.
What is the InChIKey of 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KBQOOSAPTNMMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O/c1-4-6-15-19(12(3)24-26-21)20-23-16(10-18(29)28(20)25-15)13-7-8-17-14(9-13)11-22-27(17)5-2/h7-11,25H,3-6H2,1-2H3,(H2,21,24).
What are the key properties of 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 390.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminodiazenyl)ethenyl]-5-(1-ethylindazol-5-yl)-2-propyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 90126913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).