[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride

C18H25ClN4O — CID 120804316

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)n1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13-10-14(2)22(20-13)16-6-4-15(5-7-16)17(23)21-9-8-18(3,11-19)12-21;/h4-7,10H,8-9,11-12,19H2,1-3H3;1H
InChIKeyXAVAYYVYFODGSL-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.72
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 120804316) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID120804316
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1cc(C)n(-c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)n1.Cl
InChIInChI=1S/C18H24N4O.ClH/c1-13-10-14(2)22(20-13)16-6-4-15(5-7-16)17(23)21-9-8-18(3,11-19)12-21;/h4-7,10H,8-9,11-12,19H2,1-3H3;1H
InChIKeyXAVAYYVYFODGSL-UHFFFAOYSA-N
XLogP2.72
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120814562
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
1-[4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]propan-1-one
CID 120807183
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one;dihydrochloride
CID 120803666
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 119634488
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone;hydrochloride
CID 120808274
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 120805641
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 120808706
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[6-(dimethylamino)-3-pyridinyl]methanone;dihydrochloride
CID 120805286

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride (CID 120804316) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride is Cc1cc(C)n(-c2ccc(C(=O)N3CCC(C)(CN)C3)cc2)n1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is XAVAYYVYFODGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.ClH/c1-13-10-14(2)22(20-13)16-6-4-15(5-7-16)17(23)21-9-8-18(3,11-19)12-21;/h4-7,10H,8-9,11-12,19H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 348.88 g/mol, XLogP of 2.72, 3 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]-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120804316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).