2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile

C17H17N5O2 — CID 156705026

IUPAC2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILESCC(C)CCOc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIInChI=1S/C17H17N5O2/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13-16(20-15)21-22-17(13)23/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyQULVRWGNRWFLOG-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.61
Rot. Bonds5

About 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile

2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile (PubChem CID 156705026) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
PubChem CID156705026
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILESCC(C)CCOc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIInChI=1S/C17H17N5O2/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13-16(20-15)21-22-17(13)23/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,20,21,22,23)
InChIKeyQULVRWGNRWFLOG-UHFFFAOYSA-N
XLogP2.61
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile (CID 156705026) is 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile is CC(C)CCOc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N.
What is the InChIKey of 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is QULVRWGNRWFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10(2)5-6-24-14-4-3-11(7-12(14)8-18)15-19-9-13-16(20-15)21-22-17(13)23/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 323.36 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 156705026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).