[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone

C20H28N4O — CID 120745649

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1C
InChIInChI=1S/C20H28N4O/c1-4-10-24-15(3)19(14(2)22-24)20(25)23-12-17(11-21)18(13-23)16-8-6-5-7-9-16/h5-9,17-18H,4,10-13,21H2,1-3H3/t17-,18+/m1/s1
InChIKeyREOHZOOCNUHWNR-MSOLQXFVSA-N
MW340.47 g/mol
LogP2.72
Rot. Bonds5

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone (PubChem CID 120745649) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
PubChem CID120745649
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
SMILESCCCn1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1C
InChIInChI=1S/C20H28N4O/c1-4-10-24-15(3)19(14(2)22-24)20(25)23-12-17(11-21)18(13-23)16-8-6-5-7-9-16/h5-9,17-18H,4,10-13,21H2,1-3H3/t17-,18+/m1/s1
InChIKeyREOHZOOCNUHWNR-MSOLQXFVSA-N
XLogP2.72
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone;hydrochloride
CID 120742580
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 120744456
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 120744886
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[(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-methylphenyl)methanone
CID 120745523
[(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-methyl-1,2-oxazol-5-yl)methanone
CID 120743708
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone (CID 120745649) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone is CCCn1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)c1C.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone?
The InChIKey is REOHZOOCNUHWNR-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H28N4O/c1-4-10-24-15(3)19(14(2)22-24)20(25)23-12-17(11-21)18(13-23)16-8-6-5-7-9-16/h5-9,17-18H,4,10-13,21H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone has a molecular weight of 340.47 g/mol, XLogP of 2.72, 5 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]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone is sourced from PubChem (CID 120745649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).