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

C21H28N4O2 — CID 156826222

IUPACethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CC)nn1CC
InChIInChI=1S/C21H28N4O2/c1-4-18-14(7-8-20(22-18)24-12-15-9-16(15)13-24)10-17-11-19(21(26)27-6-3)25(5-2)23-17/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3
InChIKeyKRWQTMOBNDYWLP-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.08
Rot. Bonds7

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

ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate (PubChem CID 156826222) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
PubChem CID156826222
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Nameethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CC)nn1CC
InChIInChI=1S/C21H28N4O2/c1-4-18-14(7-8-20(22-18)24-12-15-9-16(15)13-24)10-17-11-19(21(26)27-6-3)25(5-2)23-17/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3
InChIKeyKRWQTMOBNDYWLP-UHFFFAOYSA-N
XLogP3.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate (CID 156826222) is ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccc(N3CC4CC4C3)nc2CC)nn1CC.
What is the InChIKey of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
The InChIKey is KRWQTMOBNDYWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-4-18-14(7-8-20(22-18)24-12-15-9-16(15)13-24)10-17-11-19(21(26)27-6-3)25(5-2)23-17/h7-8,11,15-16H,4-6,9-10,12-13H2,1-3H3.
What are the key properties of ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate has a molecular weight of 368.48 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 156826222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).