1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride

C13H23ClN4O2 — CID 119633730

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(17)7-14;/h11H,4-8,14H2,1-3H3;1H
InChIKeyLGHOQRLWWFDWPM-UHFFFAOYSA-N
MW302.81 g/mol
LogP0.79
Rot. Bonds4

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride

1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride (PubChem CID 119633730) has the molecular formula C13H23ClN4O2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
PubChem CID119633730
Molecular FormulaC13H23ClN4O2
Molecular Weight302.81 g/mol
Exact Mass302.15
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
SMILESCc1nn(C)c(C)c1OCC(=O)N1CCCC1CN.Cl
InChIInChI=1S/C13H22N4O2.ClH/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(17)7-14;/h11H,4-8,14H2,1-3H3;1H
InChIKeyLGHOQRLWWFDWPM-UHFFFAOYSA-N
XLogP0.79
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(aminomethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124697019
(2R,3R)-2-methyl-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidine-3-carboxylic acid
CID 122116143
1-(3-aminopiperidin-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119380697
1-[(3S)-3-aminopiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 124594068
(4aR,7aS)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 120684130
1-[3-(methylamino)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride
CID 119492345
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 125135182
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone;hydrochloride
CID 119633758
3-[(3S)-1-[2-(1,3,5-trimethylpyrazol-4-yl)oxyacetyl]piperidin-3-yl]propanoic acid
CID 124697024
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride (CID 119633730) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride is Cc1nn(C)c(C)c1OCC(=O)N1CCCC1CN.Cl.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride?
The InChIKey is LGHOQRLWWFDWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2.ClH/c1-9-13(10(2)16(3)15-9)19-8-12(18)17-6-4-5-11(17)7-14;/h11H,4-8,14H2,1-3H3;1H.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride?
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride has a molecular weight of 302.81 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone;hydrochloride is sourced from PubChem (CID 119633730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).