ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

C12H12N4O4 — CID 15549755

IUPACethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c[nH]n2c(=O)c1CCO
InChIInChI=1S/C12H12N4O4/c1-2-20-12(19)9-8(3-4-17)11(18)16-10(15-9)7(5-13)6-14-16/h6,14,17H,2-4H2,1H3
InChIKeyFTYOKCZBYZGKLY-UHFFFAOYSA-N
MW276.25 g/mol
LogP-0.39
Rot. Bonds4

About ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 15549755) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID15549755
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Nameethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1nc2c(C#N)c[nH]n2c(=O)c1CCO
InChIInChI=1S/C12H12N4O4/c1-2-20-12(19)9-8(3-4-17)11(18)16-10(15-9)7(5-13)6-14-16/h6,14,17H,2-4H2,1H3
InChIKeyFTYOKCZBYZGKLY-UHFFFAOYSA-N
XLogP-0.39
TPSA120.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 15549755) is ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1nc2c(C#N)c[nH]n2c(=O)c1CCO.
What is the InChIKey of ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is FTYOKCZBYZGKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-2-20-12(19)9-8(3-4-17)11(18)16-10(15-9)7(5-13)6-14-16/h6,14,17H,2-4H2,1H3.
What are the key properties of ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 276.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 15549755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).