ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate

C12H12N4O2 — CID 698967

IUPACethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(C#N)c(C)nn2c1C
InChIInChI=1S/C12H12N4O2/c1-4-18-12(17)10-6-14-11-9(5-13)7(2)15-16(11)8(10)3/h6H,4H2,1-3H3
InChIKeyXFYFPIKAFKVRDF-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.39
Rot. Bonds2

About ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 698967) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID698967
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Nameethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cnc2c(C#N)c(C)nn2c1C
InChIInChI=1S/C12H12N4O2/c1-4-18-12(17)10-6-14-11-9(5-13)7(2)15-16(11)8(10)3/h6H,4H2,1-3H3
InChIKeyXFYFPIKAFKVRDF-UHFFFAOYSA-N
XLogP1.39
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 698967) is ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)c1cnc2c(C#N)c(C)nn2c1C.
What is the InChIKey of ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is XFYFPIKAFKVRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c1-4-18-12(17)10-6-14-11-9(5-13)7(2)15-16(11)8(10)3/h6H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 698967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).