1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride

C14H26Cl2N4O — CID 120807970

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-10-12(11(2)17(4)16-10)7-13(19)18-6-5-14(3,8-15)9-18;;/h5-9,15H2,1-4H3;2*1H
InChIKeyUWTLXQJGLOCLII-UHFFFAOYSA-N
MW337.30 g/mol
LogP1.62
Rot. Bonds3

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride (PubChem CID 120807970) has the molecular formula C14H26Cl2N4O and a molecular weight of 337.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
PubChem CID120807970
Molecular FormulaC14H26Cl2N4O
Molecular Weight337.30 g/mol
Exact Mass336.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride
SMILESCc1nn(C)c(C)c1CC(=O)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-10-12(11(2)17(4)16-10)7-13(19)18-6-5-14(3,8-15)9-18;;/h5-9,15H2,1-4H3;2*1H
InChIKeyUWTLXQJGLOCLII-UHFFFAOYSA-N
XLogP1.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyrrolidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705236
1-piperidin-1-yl-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 60705889
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
CID 120806262
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4-ethylphenyl)ethanone
CID 120808109
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 119518527
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 124963134
1-(1,4-diazepan-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 110834074
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 120804377
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]ethanone;hydrochloride
CID 120807002
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(3-methoxy-1,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 120806197
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 36515196

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride (CID 120807970) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride is Cc1nn(C)c(C)c1CC(=O)N1CCC(C)(CN)C1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
The InChIKey is UWTLXQJGLOCLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.2ClH/c1-10-12(11(2)17(4)16-10)7-13(19)18-6-5-14(3,8-15)9-18;;/h5-9,15H2,1-4H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride has a molecular weight of 337.30 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120807970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).