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

C18H21BrN4O2 — CID 146371954

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br
InChIInChI=1S/C18H21BrN4O2/c1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeySNOQPYHKWYNNLY-UHFFFAOYSA-N
MW405.30 g/mol
LogP3.03
Rot. Bonds5

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

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate (PubChem CID 146371954) has the molecular formula C18H21BrN4O2 and a molecular weight of 405.30 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
PubChem CID146371954
Molecular FormulaC18H21BrN4O2
Molecular Weight405.30 g/mol
Exact Mass404.08
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br
InChIInChI=1S/C18H21BrN4O2/c1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22/h4-5,10,13-14H,3,6-9H2,1-2H3
InChIKeySNOQPYHKWYNNLY-UHFFFAOYSA-N
XLogP3.03
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methanol;1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-methoxypyrazole-4-carboxylate
CID 158489757
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxamide
CID 142458428
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-cyanopyrazole-4-carboxylic acid
CID 156826427
methyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-(1-methylpyrazol-4-yl)pyrazole-4-carboxylate
CID 146392251
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate
CID 156826242
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-cyclopropyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826518
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825859
2-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 146371843
ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 129078747
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-ethoxyacetyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 166753466
ethyl 3-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
CID 156826222
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylic acid;ethyl 6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[(4-ethoxycarbonylimidazol-1-yl)methyl]pyridine-2-carboxylate;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 160985284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate (CID 146371954) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C)nc1Br.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate?
The InChIKey is SNOQPYHKWYNNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2/c1-3-25-18(24)15-10-23(21-17(15)19)9-12-4-5-16(20-11(12)2)22-7-13-6-14(13)8-22/h4-5,10,13-14H,3,6-9H2,1-2H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate has a molecular weight of 405.30 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-3-bromopyrazole-4-carboxylate is sourced from PubChem (CID 146371954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).