ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate

C13H14N4O3 — CID 135604763

IUPACethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1(C)C(C(C)=O)=CNc2c(C#N)cnn21
InChIInChI=1S/C13H14N4O3/c1-4-20-12(19)13(3)10(8(2)18)7-15-11-9(5-14)6-16-17(11)13/h6-7,15H,4H2,1-3H3
InChIKeyRQRXFZRJPISORG-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.93
Rot. Bonds3

About ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate

ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 135604763) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID135604763
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)C1(C)C(C(C)=O)=CNc2c(C#N)cnn21
InChIInChI=1S/C13H14N4O3/c1-4-20-12(19)13(3)10(8(2)18)7-15-11-9(5-14)6-16-17(11)13/h6-7,15H,4H2,1-3H3
InChIKeyRQRXFZRJPISORG-UHFFFAOYSA-N
XLogP0.93
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate (CID 135604763) is ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate is CCOC(=O)C1(C)C(C(C)=O)=CNc2c(C#N)cnn21.
What is the InChIKey of ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is RQRXFZRJPISORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-4-20-12(19)13(3)10(8(2)18)7-15-11-9(5-14)6-16-17(11)13/h6-7,15H,4H2,1-3H3.
What are the key properties of ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate?
ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetyl-3-cyano-7-methyl-4H-pyrazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 135604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).