[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride

C12H21ClN4O — CID 120806262

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H20N4O.ClH/c1-9-10(6-15(3)14-9)11(17)16-5-4-12(2,7-13)8-16;/h6H,4-5,7-8,13H2,1-3H3;1H
InChIKeyIESDGVXFNHWMLJ-UHFFFAOYSA-N
MW272.78 g/mol
LogP0.96
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 120806262) has the molecular formula C12H21ClN4O and a molecular weight of 272.78 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
PubChem CID120806262
Molecular FormulaC12H21ClN4O
Molecular Weight272.78 g/mol
Exact Mass272.14
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
SMILESCc1nn(C)cc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C12H20N4O.ClH/c1-9-10(6-15(3)14-9)11(17)16-5-4-12(2,7-13)8-16;/h6H,4-5,7-8,13H2,1-3H3;1H
InChIKeyIESDGVXFNHWMLJ-UHFFFAOYSA-N
XLogP0.96
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone;hydrochloride
CID 120806462
1-(1,3-dimethylpyrazole-4-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107161004
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(7-fluoro-2,3-dimethylquinoxalin-5-yl)methanone;dihydrochloride
CID 120808856
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 120803983
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-cyclopropyl-1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120805504
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 120808906
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-nitrophenyl)methanone;hydrochloride
CID 120804354

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride (CID 120806262) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride is Cc1nn(C)cc1C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is IESDGVXFNHWMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O.ClH/c1-9-10(6-15(3)14-9)11(17)16-5-4-12(2,7-13)8-16;/h6H,4-5,7-8,13H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 272.78 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120806262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).