2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile

C23H21N5O — CID 46947869

IUPAC2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)cnc21
InChIInChI=1S/C23H21N5O/c1-23(2,3)28-21-20(13-26-28)22(29)27(15-25-21)14-16-8-10-17(11-9-16)19-7-5-4-6-18(19)12-24/h4-11,13,15H,14H2,1-3H3
InChIKeyZPSWCDXGRWIKBR-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.93
Rot. Bonds3

About 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile

2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile (PubChem CID 46947869) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile
PubChem CID46947869
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile
SMILESCC(C)(C)n1ncc2c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)cnc21
InChIInChI=1S/C23H21N5O/c1-23(2,3)28-21-20(13-26-28)22(29)27(15-25-21)14-16-8-10-17(11-9-16)19-7-5-4-6-18(19)12-24/h4-11,13,15H,14H2,1-3H3
InChIKeyZPSWCDXGRWIKBR-UHFFFAOYSA-N
XLogP3.93
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile (CID 46947869) is 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile is CC(C)(C)n1ncc2c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)cnc21.
What is the InChIKey of 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile?
The InChIKey is ZPSWCDXGRWIKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-23(2,3)28-21-20(13-26-28)22(29)27(15-25-21)14-16-8-10-17(11-9-16)19-7-5-4-6-18(19)12-24/h4-11,13,15H,14H2,1-3H3.
What are the key properties of 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile?
2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile has a molecular weight of 383.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 46947869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).