ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride

C18H31ClN4O2 — CID 120844109

IUPACethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN2CC3CCCC(N)C3C2)c1C.Cl
InChIInChI=1S/C18H30N4O2.ClH/c1-4-24-18(23)11-22-13(3)15(12(2)20-22)9-21-8-14-6-5-7-17(19)16(14)10-21;/h14,16-17H,4-11,19H2,1-3H3;1H
InChIKeyIWISRUVQCKCTEJ-UHFFFAOYSA-N
MW370.93 g/mol
LogP2.04
Rot. Bonds5

About ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride

ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride (PubChem CID 120844109) has the molecular formula C18H31ClN4O2 and a molecular weight of 370.93 g/mol. Its IUPAC name is ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
PubChem CID120844109
Molecular FormulaC18H31ClN4O2
Molecular Weight370.93 g/mol
Exact Mass370.21
IUPAC Nameethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
SMILESCCOC(=O)Cn1nc(C)c(CN2CC3CCCC(N)C3C2)c1C.Cl
InChIInChI=1S/C18H30N4O2.ClH/c1-4-24-18(23)11-22-13(3)15(12(2)20-22)9-21-8-14-6-5-7-17(19)16(14)10-21;/h14,16-17H,4-11,19H2,1-3H3;1H
InChIKeyIWISRUVQCKCTEJ-UHFFFAOYSA-N
XLogP2.04
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.93
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride with MolForge

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Related Compounds

ethyl 2-[4-[[4-(aminomethyl)piperidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120834690
ethyl 2-[4-[(cyclopropylamino)methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 43648049
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-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-3,5-dimethylpyrazol-1-yl]acetate
CID 120847008
ethyl 2-[3,5-dimethyl-4-[[methyl(piperidin-4-yl)amino]methyl]pyrazol-1-yl]acetate
CID 120835377
ethyl 2-[4-[[8-azabicyclo[3.2.1]octan-3-yl(methyl)amino]methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride
CID 120836587
2-(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1-(azetidin-1-yl)ethanone
CID 113414720
ethyl 2-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]acetate
CID 71187256
ethyl 2-[3,5-dimethyl-4-[(2-methylpropylamino)methyl]pyrazol-1-yl]acetate
CID 66400895
ethyl N-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)sulfonyl]carbamate
CID 114465316
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 72901712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The IUPAC name of 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) is ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride is CCOC(=O)Cn1nc(C)c(CN2CC3CCCC(N)C3C2)c1C.Cl.
What is the InChIKey of ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
The InChIKey is IWISRUVQCKCTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2.ClH/c1-4-24-18(23)11-22-13(3)15(12(2)20-22)9-21-8-14-6-5-7-17(19)16(14)10-21;/h14,16-17H,4-11,19H2,1-3H3;1H.
What are the key properties of ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride?
ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride has a molecular weight of 370.93 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3,5-dimethylpyrazol-1-yl]acetate;hydrochloride is sourced from PubChem (CID 120844109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).