1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride

C16H22Cl2N4O — CID 120742827

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)Cc2ccn[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H20N4O.2ClH/c17-9-13-10-20(16(21)8-14-6-7-18-19-14)11-15(13)12-4-2-1-3-5-12;;/h1-7,13,15H,8-11,17H2,(H,18,19);2*1H/t13-,15+;;/m1../s1
InChIKeyWVNAVTRBQZVRSB-QPGQKYJFSA-N
MW357.29 g/mol
LogP2.00
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride (PubChem CID 120742827) has the molecular formula C16H22Cl2N4O and a molecular weight of 357.29 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
PubChem CID120742827
Molecular FormulaC16H22Cl2N4O
Molecular Weight357.29 g/mol
Exact Mass356.12
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride
SMILESCl.Cl.NC[C@@H]1CN(C(=O)Cc2ccn[nH]2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H20N4O.2ClH/c17-9-13-10-20(16(21)8-14-6-7-18-19-14)11-15(13)12-4-2-1-3-5-12;;/h1-7,13,15H,8-11,17H2,(H,18,19);2*1H/t13-,15+;;/m1../s1
InChIKeyWVNAVTRBQZVRSB-QPGQKYJFSA-N
XLogP2.00
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-diphenylpropan-1-one;hydrochloride
CID 120746010
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952
N-[3-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-2-phenylacetamide;hydrochloride
CID 120743189
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride
CID 120742298
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone;hydrochloride
CID 120741994
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 120741767
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120741782
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride (CID 120742827) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride is Cl.Cl.NC[C@@H]1CN(C(=O)Cc2ccn[nH]2)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride?
The InChIKey is WVNAVTRBQZVRSB-QPGQKYJFSA-N. The full InChI is InChI=1S/C16H20N4O.2ClH/c17-9-13-10-20(16(21)8-14-6-7-18-19-14)11-15(13)12-4-2-1-3-5-12;;/h1-7,13,15H,8-11,17H2,(H,18,19);2*1H/t13-,15+;;/m1../s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride has a molecular weight of 357.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1H-pyrazol-5-yl)ethanone;dihydrochloride is sourced from PubChem (CID 120742827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).