ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

C10H8N4O3 — CID 167282931

IUPACethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C#N)nn2ccc(=O)[nH]c12
InChIInChI=1S/C10H8N4O3/c1-2-17-10(16)8-6(5-11)13-14-4-3-7(15)12-9(8)14/h3-4H,2H2,1H3,(H,12,15)
InChIKeyXGHGTHUDLRYKKV-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.07
Rot. Bonds2

About ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 167282931) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID167282931
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Nameethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C#N)nn2ccc(=O)[nH]c12
InChIInChI=1S/C10H8N4O3/c1-2-17-10(16)8-6(5-11)13-14-4-3-7(15)12-9(8)14/h3-4H,2H2,1H3,(H,12,15)
InChIKeyXGHGTHUDLRYKKV-UHFFFAOYSA-N
XLogP0.07
TPSA100.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-cyano-2-methylsulfanylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 14268754
ethyl 4-cyano-6-oxo-1H-pyridine-2-carboxylate
CID 131028797
ethyl 2-cyano-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxylate
CID 134673857
ethyl 2,6-diamino-3-cyanobenzoate
CID 134651442
ethyl 1-(1-cyanoethyl)pyrazole-3-carboxylate
CID 151969394
ethyl 2,5-dimethylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 68503367
ethyl 7-hydroxy-5-oxo-3-propan-2-yl-4H-pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 162686047
dimethyl 3-cyano-7-[3-cyano-1,2-bis(ethoxycarbonyl)indolizin-7-yl]indolizine-1,2-dicarboxylate
CID 102391608
ethyl 2,5,6-trimethyl-3-oxopyridazine-4-carboxylate
CID 52563002
ethyl 6-cyano-2,3-diiodobenzoate
CID 134644151
ethyl 3-cyano-6-hydroxy-2-nitrobenzoate
CID 134641583
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 167282931) is ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C#N)nn2ccc(=O)[nH]c12.
What is the InChIKey of ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is XGHGTHUDLRYKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-2-17-10(16)8-6(5-11)13-14-4-3-7(15)12-9(8)14/h3-4H,2H2,1H3,(H,12,15).
What are the key properties of ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 232.20 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-5-oxo-4H-pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 167282931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).