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

C19H13N5O2 — CID 156705022

IUPAC5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccccc1
InChIInChI=1S/C19H13N5O2/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/h1-8,10H,11H2,(H2,21,22,23,24,25)
InChIKeyCHCYCFNTBPIVQM-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.76
Rot. Bonds4

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

5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile (PubChem CID 156705022) has the molecular formula C19H13N5O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile
PubChem CID156705022
Molecular FormulaC19H13N5O2
Molecular Weight343.35 g/mol
Exact Mass343.11
IUPAC Name5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile
SMILESN#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccccc1
InChIInChI=1S/C19H13N5O2/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/h1-8,10H,11H2,(H2,21,22,23,24,25)
InChIKeyCHCYCFNTBPIVQM-UHFFFAOYSA-N
XLogP2.76
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile?
The IUPAC name of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile (CID 156705022) is 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile.
What is the SMILES notation for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile?
The canonical SMILES for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile is N#Cc1cc(-c2ncc3c(=O)[nH][nH]c3n2)ccc1OCc1ccccc1.
What is the InChIKey of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile?
The InChIKey is CHCYCFNTBPIVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O2/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/h1-8,10H,11H2,(H2,21,22,23,24,25).
What are the key properties of 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile?
5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile has a molecular weight of 343.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1,2-dihydropyrazolo[3,4-d]pyrimidin-6-yl)-2-phenylmethoxybenzonitrile is sourced from PubChem (CID 156705022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).