cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate

C16H8N8O2 — CID 57380741

IUPACcyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate
SMILESN#CCOC(=O)c1cccc(-n2nc(C#N)c3nc(C#N)nc(N)c32)c1
InChIInChI=1S/C16H8N8O2/c17-4-5-26-16(25)9-2-1-3-10(6-9)24-14-13(11(7-18)23-24)21-12(8-19)22-15(14)20/h1-3,6H,5H2,(H2,20,21,22)
InChIKeyDEWKPXMCMGWVNF-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.82
Rot. Bonds3

About cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate

cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate (PubChem CID 57380741) has the molecular formula C16H8N8O2 and a molecular weight of 344.29 g/mol. Its IUPAC name is cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate.

Molecular Properties

Compound Namecyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate
PubChem CID57380741
Molecular FormulaC16H8N8O2
Molecular Weight344.29 g/mol
Exact Mass344.08
IUPAC Namecyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate
SMILESN#CCOC(=O)c1cccc(-n2nc(C#N)c3nc(C#N)nc(N)c32)c1
InChIInChI=1S/C16H8N8O2/c17-4-5-26-16(25)9-2-1-3-10(6-9)24-14-13(11(7-18)23-24)21-12(8-19)22-15(14)20/h1-3,6H,5H2,(H2,20,21,22)
InChIKeyDEWKPXMCMGWVNF-UHFFFAOYSA-N
XLogP0.82
TPSA167.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 17025734
ethyl 3-[(2-amino-7H-purin-6-yl)amino]benzoate
CID 16420340
Ethyl 1-(2-cyanoethyl)-6-(4-cyanophenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 2370808
Ethyl 3-[3,6-dimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-B]pyridine-4-amido]benzoate
CID 16019382
methyl 3-[[2-(methylamino)-7H-purin-6-yl]amino]benzoate
CID 164610127
Ethyl 3-(triazolo[4,5-b]pyridin-3-yl)benzoate
CID 12445490
Ethyl 3-[(9-benzyl-2-chloropurin-6-yl)amino]benzoate
CID 44277285
methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
CID 155516563
Methyl 4-[[2,7-diamino-6-cyano-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzoate
CID 178302180
3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid ethyl ester
CID 71150277
3-[[2,7-Diamino-6-cyano-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]diazenyl]benzoic acid
CID 177796832
Ethyl 3-[3-[2-(aminomethyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoylamino]benzoate;hydrochloride
CID 126459964

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate?
The IUPAC name of cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate (CID 57380741) is cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate.
What is the SMILES notation for cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate?
The canonical SMILES for cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate is N#CCOC(=O)c1cccc(-n2nc(C#N)c3nc(C#N)nc(N)c32)c1.
What is the InChIKey of cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate?
The InChIKey is DEWKPXMCMGWVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N8O2/c17-4-5-26-16(25)9-2-1-3-10(6-9)24-14-13(11(7-18)23-24)21-12(8-19)22-15(14)20/h1-3,6H,5H2,(H2,20,21,22).
What are the key properties of cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate?
cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate has a molecular weight of 344.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 3-(7-amino-3,5-dicyanopyrazolo[4,5-d]pyrimidin-1-yl)benzoate is sourced from PubChem (CID 57380741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).