6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

C13H17N7O — CID 56912384

IUPAC6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc(C)n(CCCn2cnc3cn(C)nc3c2=O)n1
InChIInChI=1S/C13H17N7O/c1-9-15-10(2)20(16-9)6-4-5-19-8-14-11-7-18(3)17-12(11)13(19)21/h7-8H,4-6H2,1-3H3
InChIKeyJZGJTAXXIBFHNW-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.43
Rot. Bonds4

About 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one

6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (PubChem CID 56912384) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
PubChem CID56912384
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
SMILESCc1nc(C)n(CCCn2cnc3cn(C)nc3c2=O)n1
InChIInChI=1S/C13H17N7O/c1-9-15-10(2)20(16-9)6-4-5-19-8-14-11-7-18(3)17-12(11)13(19)21/h7-8H,4-6H2,1-3H3
InChIKeyJZGJTAXXIBFHNW-UHFFFAOYSA-N
XLogP0.43
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The IUPAC name of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one (CID 56912384) is 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is Cc1nc(C)n(CCCn2cnc3cn(C)nc3c2=O)n1.
What is the InChIKey of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
The InChIKey is JZGJTAXXIBFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c1-9-15-10(2)20(16-9)6-4-5-19-8-14-11-7-18(3)17-12(11)13(19)21/h7-8H,4-6H2,1-3H3.
What are the key properties of 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one?
6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one has a molecular weight of 287.33 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 56912384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).