[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone

C24H28N4O — CID 120746297

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C(C)C)cc1
InChIInChI=1S/C24H28N4O/c1-16(2)23-20(13-26-28(23)19-11-9-17(3)10-12-19)24(29)27-14-21(22(25)15-27)18-7-5-4-6-8-18/h4-13,16,21-22H,14-15,25H2,1-3H3/t21-,22+/m0/s1
InChIKeyIWBQODLAHCGQNT-FCHUYYIVSA-N
MW388.52 g/mol
LogP3.87
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 120746297) 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]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
PubChem CID120746297
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCc1ccc(-n2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C(C)C)cc1
InChIInChI=1S/C24H28N4O/c1-16(2)23-20(13-26-28(23)19-11-9-17(3)10-12-19)24(29)27-14-21(22(25)15-27)18-7-5-4-6-8-18/h4-13,16,21-22H,14-15,25H2,1-3H3/t21-,22+/m0/s1
InChIKeyIWBQODLAHCGQNT-FCHUYYIVSA-N
XLogP3.87
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone (CID 120746297) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone is Cc1ccc(-n2ncc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2C(C)C)cc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is IWBQODLAHCGQNT-FCHUYYIVSA-N. The full InChI is InChI=1S/C24H28N4O/c1-16(2)23-20(13-26-28(23)19-11-9-17(3)10-12-19)24(29)27-14-21(22(25)15-27)18-7-5-4-6-8-18/h4-13,16,21-22H,14-15,25H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 388.52 g/mol, XLogP of 3.87, 4 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]-[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 120746297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).