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

C17H20N4O2 — CID 156826227

IUPACethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)cn2)c1
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)14-6-19-21(10-14)11-15-3-4-16(7-18-15)20-8-12-5-13(12)9-20/h3-4,6-7,10,12-13H,2,5,8-9,11H2,1H3
InChIKeyCIAHSMUVYSGECV-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.96
Rot. Bonds5

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

ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156826227) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156826227
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)cn2)c1
InChIInChI=1S/C17H20N4O2/c1-2-23-17(22)14-6-19-21(10-14)11-15-3-4-16(7-18-15)20-8-12-5-13(12)9-20/h3-4,6-7,10,12-13H,2,5,8-9,11H2,1H3
InChIKeyCIAHSMUVYSGECV-UHFFFAOYSA-N
XLogP1.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate (CID 156826227) is ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)cn2)c1.
What is the InChIKey of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is CIAHSMUVYSGECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-2-23-17(22)14-6-19-21(10-14)11-15-3-4-16(7-18-15)20-8-12-5-13(12)9-20/h3-4,6-7,10,12-13H,2,5,8-9,11H2,1H3.
What are the key properties of ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156826227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).