ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

C13H14N4O3 — CID 90417375

IUPACethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1c(C(=O)OCC)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C13H14N4O3/c1-3-5-9-10(13(19)20-4-2)16-11-8(6-14)7-15-17(11)12(9)18/h7,15H,3-5H2,1-2H3
InChIKeyDZVIHYYISNBYQW-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.02
Rot. Bonds4

About ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate

ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 90417375) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID90417375
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCCCc1c(C(=O)OCC)nc2c(C#N)c[nH]n2c1=O
InChIInChI=1S/C13H14N4O3/c1-3-5-9-10(13(19)20-4-2)16-11-8(6-14)7-15-17(11)12(9)18/h7,15H,3-5H2,1-2H3
InChIKeyDZVIHYYISNBYQW-UHFFFAOYSA-N
XLogP1.02
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 90417375) is ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is CCCc1c(C(=O)OCC)nc2c(C#N)c[nH]n2c1=O.
What is the InChIKey of ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is DZVIHYYISNBYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-5-9-10(13(19)20-4-2)16-11-8(6-14)7-15-17(11)12(9)18/h7,15H,3-5H2,1-2H3.
What are the key properties of ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate?
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 90417375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).