methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate

C12H12N6O3 — CID 139369637

IUPACmethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2c(C)nc3nonc3c2N)n1
InChIInChI=1S/C12H12N6O3/c1-6-7(9(13)10-11(14-6)17-21-16-10)5-18-4-3-8(15-18)12(19)20-2/h3-4H,5,13H2,1-2H3
InChIKeyZGZVOAUJNIUREM-UHFFFAOYSA-N
MW288.27 g/mol
LogP0.54
Rot. Bonds3

About methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate

methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate (PubChem CID 139369637) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate
PubChem CID139369637
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Namemethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1ccn(Cc2c(C)nc3nonc3c2N)n1
InChIInChI=1S/C12H12N6O3/c1-6-7(9(13)10-11(14-6)17-21-16-10)5-18-4-3-8(15-18)12(19)20-2/h3-4H,5,13H2,1-2H3
InChIKeyZGZVOAUJNIUREM-UHFFFAOYSA-N
XLogP0.54
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

US11136337, Example 7.1
CID 139369508
methyl 5-[(2-ethylpyrazol-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866036
6-(4-nitro-1H-pyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 1276707
Methyl 2-[[2-[2-(4-amino-1,2,5-oxadiazol-3-yl)benzimidazol-1-yl]acetyl]amino]pyridine-4-carboxylate
CID 156768740
US11136337, Example 1.1
CID 139382057
US11136337, Example 2.4
CID 147645530
Ethyl 6-amino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]-5-nitropyrimidine-4-carboxylate
CID 66614187
Ethyl 1-[4-[(4,4-difluorocyclohexyl)amino]-1-methylimidazo[4,5-c]pyridin-6-yl]pyrazole-3-carboxylate
CID 139300185
Methyl 3-[5-amino-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyridine-7-carboxylate
CID 171789291
Ethyl 5-(3-fluoro-5-methylanilino)-7-(2-methylpyrazol-3-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 179061765
Methyl 5-(1,3-dimethylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916109
Methyl 3-(3,5-dimethylpyrazol-1-yl)-2-phenylimidazo[1,2-a]pyridine-7-carboxylate
CID 155936936

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate (CID 139369637) is methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate is COC(=O)c1ccn(Cc2c(C)nc3nonc3c2N)n1.
What is the InChIKey of methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate?
The InChIKey is ZGZVOAUJNIUREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-6-7(9(13)10-11(14-6)17-21-16-10)5-18-4-3-8(15-18)12(19)20-2/h3-4H,5,13H2,1-2H3.
What are the key properties of methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate?
methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate has a molecular weight of 288.27 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 139369637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).