4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile

C6H3N5O — CID 135493780

IUPAC4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESN#Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C6H3N5O/c7-1-3-4-5(11-10-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12)
InChIKeyYHAZQUSFSWHXKJ-UHFFFAOYSA-N
MW161.12 g/mol
LogP-0.48
Rot. Bonds

About 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile

4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile (PubChem CID 135493780) has the molecular formula C6H3N5O and a molecular weight of 161.12 g/mol. Its IUPAC name is 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
PubChem CID135493780
Molecular FormulaC6H3N5O
Molecular Weight161.12 g/mol
Exact Mass161.03
IUPAC Name4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile
SMILESN#Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C6H3N5O/c7-1-3-4-5(11-10-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12)
InChIKeyYHAZQUSFSWHXKJ-UHFFFAOYSA-N
XLogP-0.48
TPSA98.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.12
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
3-(Trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137216531
6-Iodo-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 170115328
3-(3,3,3-Trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175137446
3-(3-Aminobut-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462336
3-(4-Aminobut-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136462337
6-Chloro-3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137174663
Ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 142083807
3-(3-Aminoprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one;ethane
CID 144447081
3-Prop-1-ynyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175357893
4-Hydroxy-3-cyanomethylpyrazolo[3,4-d]pyrimidine
CID 136748566
6-Bromo-3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
CID 136748569

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The IUPAC name of 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile (CID 135493780) is 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile is N#Cc1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?
The InChIKey is YHAZQUSFSWHXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N5O/c7-1-3-4-5(11-10-3)8-2-9-6(4)12/h2H,(H2,8,9,10,11,12).
What are the key properties of 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile?
4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile has a molecular weight of 161.12 g/mol, XLogP of -0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2,5-dihydropyrazolo[3,4-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 135493780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).