ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

C8H12N4O — CID 142083807

IUPACethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC.Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C6H6N4O.C2H6/c1-3-4-5(10-9-3)7-2-8-6(4)11;1-2/h2H,1H3,(H2,7,8,9,10,11);1-2H3
InChIKeyDVZLLMGKWHEFJO-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.98
Rot. Bonds

About ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 142083807) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
PubChem CID142083807
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Nameethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
SMILESCC.Cc1[nH]nc2nc[nH]c(=O)c12
InChIInChI=1S/C6H6N4O.C2H6/c1-3-4-5(10-9-3)7-2-8-6(4)11;1-2/h2H,1H3,(H2,7,8,9,10,11);1-2H3
InChIKeyDVZLLMGKWHEFJO-UHFFFAOYSA-N
XLogP0.98
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-Cyanopyrazolo[3,4-d]pyrimidine-4-one
CID 135493780
3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135780309
5-amino-N,3-dimethyl-1H-pyrazole-4-carboxamide
CID 43159399
2-tert-butyl-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136355370
6-Tert-butyl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 136355371
3-(2,2,2-Trifluoroethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137106907
3-(Trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 137216531
6-(Dimethylamino)-3-(fluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 140875026
1-(dimethylamino)-3-(fluoromethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 140875029
6-Pyrrolidin-3-yl-3-(trifluoromethyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 169793004
3-(3,3,3-Trifluoroprop-1-ynyl)-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
CID 175137446
3-amino-5-methyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-4-carboxamide
CID 63227915

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one (CID 142083807) is ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is CC.Cc1[nH]nc2nc[nH]c(=O)c12.
What is the InChIKey of ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is DVZLLMGKWHEFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4O.C2H6/c1-3-4-5(10-9-3)7-2-8-6(4)11;1-2/h2H,1H3,(H2,7,8,9,10,11);1-2H3.
What are the key properties of ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one?
ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 180.21 g/mol, XLogP of 0.98, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 142083807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).