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

C19H19N5O2 — CID 156705019

IUPAC2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCC1CCCCC1
InChIInChI=1S/C19H19N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h6-8,10,12H,1-5,11H2,(H2,21,22,23,24,25)
InChIKeyRGDYQVIELSOMJA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.14
Rot. Bonds4

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

2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile (PubChem CID 156705019) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
PubChem CID156705019
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile
SMILESN#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCC1CCCCC1
InChIInChI=1S/C19H19N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h6-8,10,12H,1-5,11H2,(H2,21,22,23,24,25)
InChIKeyRGDYQVIELSOMJA-UHFFFAOYSA-N
XLogP3.14
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The IUPAC name of 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile (CID 156705019) is 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile.
What is the SMILES notation for 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The canonical SMILES for 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile is N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
The InChIKey is RGDYQVIELSOMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2/c20-9-14-8-13(17-21-10-15-18(22-17)23-24-19(15)25)6-7-16(14)26-11-12-4-2-1-3-5-12/h6-8,10,12H,1-5,11H2,(H2,21,22,23,24,25).
What are the key properties of 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile?
2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)benzonitrile is sourced from PubChem (CID 156705019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).