ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate

C18H19N5O2 — CID 156826563

IUPACethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)c(C#N)n2)c1
InChIInChI=1S/C18H19N5O2/c1-2-25-18(24)14-7-20-23(10-14)11-15-3-4-17(16(6-19)21-15)22-8-12-5-13(12)9-22/h3-4,7,10,12-13H,2,5,8-9,11H2,1H3
InChIKeyJQDUORLVGQCTHY-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.83
Rot. Bonds5

About ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156826563) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156826563
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Nameethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)c(C#N)n2)c1
InChIInChI=1S/C18H19N5O2/c1-2-25-18(24)14-7-20-23(10-14)11-15-3-4-17(16(6-19)21-15)22-8-12-5-13(12)9-22/h3-4,7,10,12-13H,2,5,8-9,11H2,1H3
InChIKeyJQDUORLVGQCTHY-UHFFFAOYSA-N
XLogP1.83
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate (CID 156826563) is ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)c(C#N)n2)c1.
What is the InChIKey of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is JQDUORLVGQCTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-2-25-18(24)14-7-20-23(10-14)11-15-3-4-17(16(6-19)21-15)22-8-12-5-13(12)9-22/h3-4,7,10,12-13H,2,5,8-9,11H2,1H3.
What are the key properties of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-6-cyano-2-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156826563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).