ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride

C18H31ClN4O2 — CID 120836587

IUPACethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN(C)C2CC3CCC(C2)N3)c1C.Cl
InChIInChI=1S/C18H30N4O2.ClH/c1-5-24-18(23)11-22-13(3)17(12(2)20-22)10-21(4)16-8-14-6-7-15(9-16)19-14;/h14-16,19H,5-11H2,1-4H3;1H
InChIKeyABFPYANNWQGMFW-UHFFFAOYSA-N
MW370.93 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride

ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride (PubChem CID 120836587) has the molecular formula C18H31ClN4O2 and a molecular weight of 370.93 g/mol. Its IUPAC name is ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
PubChem CID120836587
Molecular FormulaC18H31ClN4O2
Molecular Weight370.93 g/mol
Exact Mass370.21
IUPAC Nameethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN(C)C2CC3CCC(C2)N3)c1C.Cl
InChIInChI=1S/C18H30N4O2.ClH/c1-5-24-18(23)11-22-13(3)17(12(2)20-22)10-21(4)16-8-14-6-7-15(9-16)19-14;/h14-16,19H,5-11H2,1-4H3;1H
InChIKeyABFPYANNWQGMFW-UHFFFAOYSA-N
XLogP2.20
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[3,5-dimethyl-4-[[methyl(piperidin-4-yl)amino]methyl]pyrazol-1-yl]acetate
CID 120835377
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 86767563
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
ethyl 2-[4-[(cyclopropylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 43648049
ethyl 2-[4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120842921
ethyl 2-[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120834690
ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
CID 120844109
ethyl 2-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]acetate
CID 71187256
ethyl 2-[acetyl-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]amino]acetate
CID 59577523
ethyl 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]acetate
CID 66400895
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;hydrochloride
CID 120836581
N-[(3-ethylimidazol-4-yl)methyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 66133908

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride (CID 120836587) is ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride is CCOC(=O)Cn1nc(C)c(CN(C)C2CC3CCC(C2)N3)c1C.Cl.
What is the InChIKey of ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The InChIKey is ABFPYANNWQGMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.ClH/c1-5-24-18(23)11-22-13(3)17(12(2)20-22)10-21(4)16-8-14-6-7-15(9-16)19-14;/h14-16,19H,5-11H2,1-4H3;1H.
What are the key properties of ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride has a molecular weight of 370.93 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 120836587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).