[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride

C21H31ClN4O — CID 120742000

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
SMILESCCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C21H30N4O.ClH/c1-5-19-17(12-23-25(19)21(2,3)4)20(26)24-13-16(11-22)18(14-24)15-9-7-6-8-10-15;/h6-10,12,16,18H,5,11,13-14,22H2,1-4H3;1H/t16-,18+;/m1./s1
InChIKeyGMJIVSMXIBHQQK-CLRXKPRGSA-N
MW390.96 g/mol
LogP3.44
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride (PubChem CID 120742000) has the molecular formula C21H31ClN4O and a molecular weight of 390.96 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
PubChem CID120742000
Molecular FormulaC21H31ClN4O
Molecular Weight390.96 g/mol
Exact Mass390.22
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride
SMILESCCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C21H30N4O.ClH/c1-5-19-17(12-23-25(19)21(2,3)4)20(26)24-13-16(11-22)18(14-24)15-9-7-6-8-10-15;/h6-10,12,16,18H,5,11,13-14,22H2,1-4H3;1H/t16-,18+;/m1./s1
InChIKeyGMJIVSMXIBHQQK-CLRXKPRGSA-N
XLogP3.44
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-benzyl-5-ethylpyrazol-4-yl)methanone
CID 120741987
1-[2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120744819
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone;hydrochloride
CID 120745230
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]methanone
CID 120741839
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone;hydrochloride
CID 120744855
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone;hydrochloride
CID 120746298
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 120745231
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride (CID 120742000) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride is CCc1c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cnn1C(C)(C)C.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride?
The InChIKey is GMJIVSMXIBHQQK-CLRXKPRGSA-N. The full InChI is InChI=1S/C21H30N4O.ClH/c1-5-19-17(12-23-25(19)21(2,3)4)20(26)24-13-16(11-22)18(14-24)15-9-7-6-8-10-15;/h6-10,12,16,18H,5,11,13-14,22H2,1-4H3;1H/t16-,18+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 3.44, 4 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]-(1-tert-butyl-5-ethylpyrazol-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120742000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).