5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H22N6O — CID 134439327

IUPAC5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCn1cc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cn1
InChIInChI=1S/C16H22N6O/c1-10(2)5-6-21-8-12(7-18-21)14-13(11(3)4)15(23)22-16(20-14)17-9-19-22/h7-11H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyCEYPDUOBTGUQBY-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.45
Rot. Bonds5

About 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 134439327) has the molecular formula C16H22N6O and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID134439327
Molecular FormulaC16H22N6O
Molecular Weight314.39 g/mol
Exact Mass314.19
IUPAC Name5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCC(C)CCn1cc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cn1
InChIInChI=1S/C16H22N6O/c1-10(2)5-6-21-8-12(7-18-21)14-13(11(3)4)15(23)22-16(20-14)17-9-19-22/h7-11H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyCEYPDUOBTGUQBY-UHFFFAOYSA-N
XLogP2.45
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 134439327) is 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)CCn1cc(-c2nc3nc[nH]n3c(=O)c2C(C)C)cn1.
What is the InChIKey of 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is CEYPDUOBTGUQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O/c1-10(2)5-6-21-8-12(7-18-21)14-13(11(3)4)15(23)22-16(20-14)17-9-19-22/h7-11H,5-6H2,1-4H3,(H,17,19,20).
What are the key properties of 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 314.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methylbutyl)pyrazol-4-yl]-6-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 134439327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).