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

C13H14N4O3 — CID 90419607

IUPACethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)c(=O)n2ncc(C#N)c2n1C
InChIInChI=1S/C13H14N4O3/c1-4-9-10(13(19)20-5-2)16(3)11-8(6-14)7-15-17(11)12(9)18/h7H,4-5H2,1-3H3
InChIKeyZNYIIIIDOQXGQQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.64
Rot. Bonds3

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

ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 90419607) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID90419607
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(CC)c(=O)n2ncc(C#N)c2n1C
InChIInChI=1S/C13H14N4O3/c1-4-9-10(13(19)20-5-2)16(3)11-8(6-14)7-15-17(11)12(9)18/h7H,4-5H2,1-3H3
InChIKeyZNYIIIIDOQXGQQ-UHFFFAOYSA-N
XLogP0.64
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-Ethyl-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78425992
4-(2-(Dimethylamino)ethyl)-6-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426132
Ethyl 3-cyano-7-methyl-6-oxo-6H-pyrazolo[1,5-a][1,3]diazepine-8-carboxylate
CID 335971
Ethyl-3-cyano-5-oxo-4,5-dihydropyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 137554790
3-Cyano-6-ethyl-4-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 78426699
3-Cyano-6-ethyl-4-methyl-7-oxo-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 90419500
6-Ethyl-4-(2-methoxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454585
6-Ethyl-4-(2-hydroxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454588
4,5-Dimethyl-7-oxo-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454589
4,6-Diethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454590
6-Ethyl-5-methyl-7-oxo-4-propylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454591
5-(2,5-Dihydrofuran-3-yl)-4-methyl-7-oxo-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 90419607) is ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate is CCOC(=O)c1c(CC)c(=O)n2ncc(C#N)c2n1C.
What is the InChIKey of ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is ZNYIIIIDOQXGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-4-9-10(13(19)20-5-2)16(3)11-8(6-14)7-15-17(11)12(9)18/h7H,4-5H2,1-3H3.
What are the key properties of ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 0.64, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-ethyl-4-methyl-7-oxopyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 90419607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).