[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone

C24H28N4O — CID 120749954

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)22-20(15-28(26-22)18-12-8-5-9-13-18)23(29)27-14-19(21(25)16-27)17-10-6-4-7-11-17/h4-13,15,19,21H,14,16,25H2,1-3H3/t19-,21+/m0/s1
InChIKeyQJPXFUGCZHZTQW-PZJWPPBQSA-N
MW388.52 g/mol
LogP3.74
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 120749954) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone
PubChem CID120749954
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone
SMILESCC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H28N4O/c1-24(2,3)22-20(15-28(26-22)18-12-8-5-9-13-18)23(29)27-14-19(21(25)16-27)17-10-6-4-7-11-17/h4-13,15,19,21H,14,16,25H2,1-3H3/t19-,21+/m0/s1
InChIKeyQJPXFUGCZHZTQW-PZJWPPBQSA-N
XLogP3.74
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
(3-tert-butyl-1-phenylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119494042
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylsulfonylphenyl)methanone
CID 120747550
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 120749868
(3S,4S)-1-[3-tert-butyl-1-(4-methylphenyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112589
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120749297
5-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one
CID 120750022
3-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 120749650
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]phenyl]ethanone;hydrochloride
CID 120746934
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone;dihydrochloride
CID 120749355
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(4-fluorophenyl)-2-methylpropan-1-one
CID 120746779

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone (CID 120749954) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone is CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is QJPXFUGCZHZTQW-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H28N4O/c1-24(2,3)22-20(15-28(26-22)18-12-8-5-9-13-18)23(29)27-14-19(21(25)16-27)17-10-6-4-7-11-17/h4-13,15,19,21H,14,16,25H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 388.52 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-tert-butyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 120749954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).