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

C13H14N6O3 — CID 139382057

IUPACethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2c(C)nc3nonc3c2N)c1
InChIInChI=1S/C13H14N6O3/c1-3-21-13(20)8-4-15-19(5-8)6-9-7(2)16-12-11(10(9)14)17-22-18-12/h4-5H,3,6,14H2,1-2H3
InChIKeyARIULLHCOXVFJB-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.93
Rot. Bonds4

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

ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate (PubChem CID 139382057) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate
PubChem CID139382057
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2c(C)nc3nonc3c2N)c1
InChIInChI=1S/C13H14N6O3/c1-3-21-13(20)8-4-15-19(5-8)6-9-7(2)16-12-11(10(9)14)17-22-18-12/h4-5H,3,6,14H2,1-2H3
InChIKeyARIULLHCOXVFJB-UHFFFAOYSA-N
XLogP0.93
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate (CID 139382057) is ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2c(C)nc3nonc3c2N)c1.
What is the InChIKey of ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is ARIULLHCOXVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c1-3-21-13(20)8-4-15-19(5-8)6-9-7(2)16-12-11(10(9)14)17-22-18-12/h4-5H,3,6,14H2,1-2H3.
What are the key properties of ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 139382057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).