1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C20H28N4O — CID 120744456

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1C(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H28N4O/c1-13(19-14(2)22-23(4)15(19)3)20(25)24-11-17(10-21)18(12-24)16-8-6-5-7-9-16/h5-9,13,17-18H,10-12,21H2,1-4H3/t13?,17-,18+/m1/s1
InChIKeyPASUIXXYQOXJFF-YMSDKTMASA-N
MW340.47 g/mol
LogP2.34
Rot. Bonds4

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 120744456) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID120744456
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1C(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H28N4O/c1-13(19-14(2)22-23(4)15(19)3)20(25)24-11-17(10-21)18(12-24)16-8-6-5-7-9-16/h5-9,13,17-18H,10-12,21H2,1-4H3/t13?,17-,18+/m1/s1
InChIKeyPASUIXXYQOXJFF-YMSDKTMASA-N
XLogP2.34
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 120759067
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,5-dimethyl-1-propylpyrazol-4-yl)methanone
CID 120745649
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
[(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]ethanone;ethane
CID 90748357
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 120742291
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methanone
CID 120743156
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 120744456) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1C(C)C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is PASUIXXYQOXJFF-YMSDKTMASA-N. The full InChI is InChI=1S/C20H28N4O/c1-13(19-14(2)22-23(4)15(19)3)20(25)24-11-17(10-21)18(12-24)16-8-6-5-7-9-16/h5-9,13,17-18H,10-12,21H2,1-4H3/t13?,17-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 120744456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).