ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate

C12H13N7O2 — CID 2809000

IUPACethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1N
InChIInChI=1S/C12H13N7O2/c1-3-21-12(20)7-4-17-19(9(7)13)11-8-5-16-18(2)10(8)14-6-15-11/h4-6H,3,13H2,1-2H3
InChIKeyXETUBXSOKAWLLN-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.31
Rot. Bonds3

About ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate (PubChem CID 2809000) has the molecular formula C12H13N7O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
PubChem CID2809000
Molecular FormulaC12H13N7O2
Molecular Weight287.28 g/mol
Exact Mass287.11
IUPAC Nameethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1N
InChIInChI=1S/C12H13N7O2/c1-3-21-12(20)7-4-17-19(9(7)13)11-8-5-16-18(2)10(8)14-6-15-11/h4-6H,3,13H2,1-2H3
InChIKeyXETUBXSOKAWLLN-UHFFFAOYSA-N
XLogP0.31
TPSA113.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate (CID 2809000) is ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncnc3c2cnn3C)c1N.
What is the InChIKey of ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
The InChIKey is XETUBXSOKAWLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7O2/c1-3-21-12(20)7-4-17-19(9(7)13)11-8-5-16-18(2)10(8)14-6-15-11/h4-6H,3,13H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate has a molecular weight of 287.28 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 2809000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).