ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C37H43N9O5 — CID 159007936

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CC#N)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CO)c1
InChIInChI=1S/C19H21N5O2.C18H22N4O3/c1-2-26-19(25)16-8-21-24(12-16)11-13-3-4-18(22-17(13)5-6-20)23-9-14-7-15(14)10-23;1-2-25-18(24)15-6-19-22(10-15)9-12-3-4-17(20-16(12)11-23)21-7-13-5-14(13)8-21/h3-4,8,12,14-15H,2,5,7,9-11H2,1H3;3-4,6,10,13-14,23H,2,5,7-9,11H2,1H3
InChIKeyJSDOQKOBBRETHM-UHFFFAOYSA-N
MW693.81 g/mol
LogP3.48
Rot. Bonds12

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

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159007936) has the molecular formula C37H43N9O5 and a molecular weight of 693.81 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID159007936
Molecular FormulaC37H43N9O5
Molecular Weight693.81 g/mol
Exact Mass693.34
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CC#N)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CO)c1
InChIInChI=1S/C19H21N5O2.C18H22N4O3/c1-2-26-19(25)16-8-21-24(12-16)11-13-3-4-18(22-17(13)5-6-20)23-9-14-7-15(14)10-23;1-2-25-18(24)15-6-19-22(10-15)9-12-3-4-17(20-16(12)11-23)21-7-13-5-14(13)8-21/h3-4,8,12,14-15H,2,5,7,9-11H2,1H3;3-4,6,10,13-14,23H,2,5,7-9,11H2,1H3
InChIKeyJSDOQKOBBRETHM-UHFFFAOYSA-N
XLogP3.48
TPSA164.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159007936) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CC#N)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4CC4C3)nc2CO)c1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is JSDOQKOBBRETHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.C18H22N4O3/c1-2-26-19(25)16-8-21-24(12-16)11-13-3-4-18(22-17(13)5-6-20)23-9-14-7-15(14)10-23;1-2-25-18(24)15-6-19-22(10-15)9-12-3-4-17(20-16(12)11-23)21-7-13-5-14(13)8-21/h3-4,8,12,14-15H,2,5,7,9-11H2,1H3;3-4,6,10,13-14,23H,2,5,7-9,11H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 693.81 g/mol, XLogP of 3.48, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(cyanomethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159007936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).