1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride

C14H26Cl2N4O — CID 120803666

IUPAC1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
SMILESCc1cc(C)n(C(C)C(=O)N2CCC(C)(CN)C2)n1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-10-7-11(2)18(16-10)12(3)13(19)17-6-5-14(4,8-15)9-17;;/h7,12H,5-6,8-9,15H2,1-4H3;2*1H
InChIKeyBLTJOWYZIAWHTR-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.10
Rot. Bonds3

About 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride

1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride (PubChem CID 120803666) 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-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
PubChem CID120803666
Molecular FormulaC14H26Cl2N4O
Molecular Weight337.30 g/mol
Exact Mass336.15
IUPAC Name1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
SMILESCc1cc(C)n(C(C)C(=O)N2CCC(C)(CN)C2)n1.Cl.Cl
InChIInChI=1S/C14H24N4O.2ClH/c1-10-7-11(2)18(16-10)12(3)13(19)17-6-5-14(4,8-15)9-17;;/h7,12H,5-6,8-9,15H2,1-4H3;2*1H
InChIKeyBLTJOWYZIAWHTR-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120804316
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one;hydrochloride
CID 120803852
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one;hydrochloride
CID 120808962
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone;hydrochloride
CID 120808274
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(diethylamino)butan-1-one;dihydrochloride
CID 120806968
4-[2-(3,5-dimethylpyrazol-1-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 56785284
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-phenyltetrazol-2-yl)propan-1-one
CID 120808963
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120810361
3-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 120809899
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 120808275
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride (CID 120803666) is 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride is Cc1cc(C)n(C(C)C(=O)N2CCC(C)(CN)C2)n1.Cl.Cl.
What is the InChIKey of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride?
The InChIKey is BLTJOWYZIAWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.2ClH/c1-10-7-11(2)18(16-10)12(3)13(19)17-6-5-14(4,8-15)9-17;;/h7,12H,5-6,8-9,15H2,1-4H3;2*1H.
What are the key properties of 1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride?
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride has a molecular weight of 337.30 g/mol, XLogP of 2.10, 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-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 120803666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).