N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

C23H24F2N4O3 — CID 142698259

About N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide

N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (PubChem CID 142698259) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
• PubChem CID: 142698259
• Molecular Formula: C23H24F2N4O3
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.18
• IUPAC Name: N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
• SMILES: O=C(N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@@H]1CCCN1)C1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C23H24F2N4O3/c24-15-9-14(10-16(25)12-15)11-19(22(31)18-7-4-8-26-18)27-23(32)20-13-21(30)29(28-20)17-5-2-1-3-6-17/h1-3,5-6,9-10,12,18-19,22,26,31H,4,7-8,11,13H2,(H,27,32)/t18-,19+,22-/m0/s1
• InChIKey: XOZBXECSUGGBCL-JQVVWYNYSA-N
• XLogP: 1.90
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?

The IUPAC name of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (CID 142698259) is N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

What is the SMILES notation for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?

The canonical SMILES for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is O=C(N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)[C@@H]1CCCN1)C1=NN(c2ccccc2)C(=O)C1.

What is the InChIKey of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?

The InChIKey is XOZBXECSUGGBCL-JQVVWYNYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c24-15-9-14(10-16(25)12-15)11-19(22(31)18-7-4-8-26-18)27-23(32)20-13-21(30)29(28-20)17-5-2-1-3-6-17/h1-3,5-6,9-10,12,18-19,22,26,31H,4,7-8,11,13H2,(H,27,32)/t18-,19+,22-/m0/s1.

What are the key properties of N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide?

N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide has a molecular weight of 442.47 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2S)-pyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 142698259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).