[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride

C17H23ClN4O — CID 120742580

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)n(C)n1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-12-8-16(20(2)19-12)17(22)21-10-14(9-18)15(11-21)13-6-4-3-5-7-13;/h3-8,14-15H,9-11,18H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyMRDODFXAHFRUCI-LIOBNPLQSA-N
MW334.85 g/mol
LogP1.96
Rot. Bonds3

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride (PubChem CID 120742580) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
PubChem CID120742580
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
SMILESCc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)n(C)n1.Cl
InChIInChI=1S/C17H22N4O.ClH/c1-12-8-16(20(2)19-12)17(22)21-10-14(9-18)15(11-21)13-6-4-3-5-7-13;/h3-8,14-15H,9-11,18H2,1-2H3;1H/t14-,15+;/m1./s1
InChIKeyMRDODFXAHFRUCI-LIOBNPLQSA-N
XLogP1.96
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methyl-5-phenylpyrrol-2-yl)methanone
CID 120741789
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 120743708
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrole-3-carboxamide;hydrochloride
CID 120743415
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 120745649
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one;hydrochloride
CID 120745692
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
5-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1H-pyridin-2-one
CID 120745693

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride (CID 120742580) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride is Cc1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)n(C)n1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride?
The InChIKey is MRDODFXAHFRUCI-LIOBNPLQSA-N. The full InChI is InChI=1S/C17H22N4O.ClH/c1-12-8-16(20(2)19-12)17(22)21-10-14(9-18)15(11-21)13-6-4-3-5-7-13;/h3-8,14-15H,9-11,18H2,1-2H3;1H/t14-,15+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120742580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).