3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile

C17H17N5O — CID 53314934

IUPAC3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3cccc(C#N)c3)cnc21
InChIInChI=1S/C17H17N5O/c1-17(2,3)22-15-14(9-20-22)16(23)21(11-19-15)10-13-6-4-5-12(7-13)8-18/h4-7,9,11H,10H2,1-3H3
InChIKeyDLBXWTGGKFJUQU-UHFFFAOYSA-N
MW307.36 g/mol
LogP2.27
Rot. Bonds2

About 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile

3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile (PubChem CID 53314934) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile
PubChem CID53314934
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3cccc(C#N)c3)cnc21
InChIInChI=1S/C17H17N5O/c1-17(2,3)22-15-14(9-20-22)16(23)21(11-19-15)10-13-6-4-5-12(7-13)8-18/h4-7,9,11H,10H2,1-3H3
InChIKeyDLBXWTGGKFJUQU-UHFFFAOYSA-N
XLogP2.27
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile (CID 53314934) is 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile is CC(C)(C)n1ncc2c(=O)n(Cc3cccc(C#N)c3)cnc21.
What is the InChIKey of 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile?
The InChIKey is DLBXWTGGKFJUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-17(2,3)22-15-14(9-20-22)16(23)21(11-19-15)10-13-6-4-5-12(7-13)8-18/h4-7,9,11H,10H2,1-3H3.
What are the key properties of 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile?
3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile has a molecular weight of 307.36 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 53314934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).