7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

C9H12N4O — CID 135741970

IUPAC7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)(C)c1cc2nc[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4O/c1-9(2,3)6-4-7-10-5-11-8(14)13(7)12-6/h4-5H,1-3H3,(H,10,11,14)
InChIKeyTWIRTOOIBISMKQ-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.72
Rot. Bonds

About 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135741970) has the molecular formula C9H12N4O and a molecular weight of 192.22 g/mol. Its IUPAC name is 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
PubChem CID135741970
Molecular FormulaC9H12N4O
Molecular Weight192.22 g/mol
Exact Mass192.10
IUPAC Name7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
SMILESCC(C)(C)c1cc2nc[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4O/c1-9(2,3)6-4-7-10-5-11-8(14)13(7)12-6/h4-5H,1-3H3,(H,10,11,14)
InChIKeyTWIRTOOIBISMKQ-UHFFFAOYSA-N
XLogP0.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one (CID 135741970) is 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is CC(C)(C)c1cc2nc[nH]c(=O)n2n1.
What is the InChIKey of 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is TWIRTOOIBISMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O/c1-9(2,3)6-4-7-10-5-11-8(14)13(7)12-6/h4-5H,1-3H3,(H,10,11,14).
What are the key properties of 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one?
7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 192.22 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135741970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).