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

C30H30F2N4O4 — CID 142698270

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (PubChem CID 142698270) has the molecular formula C30H30F2N4O4 and a molecular weight of 548.59 g/mol. Its IUPAC name is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide
• PubChem CID: 142698270
• Molecular Formula: C30H30F2N4O4
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-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]1C[C@@H](OCc2ccccc2)CN1)C1=NN(c2ccccc2)C(=O)C1
• InChI: InChI=1S/C30H30F2N4O4/c31-21-11-20(12-22(32)14-21)13-26(29(38)25-15-24(17-33-25)40-18-19-7-3-1-4-8-19)34-30(39)27-16-28(37)36(35-27)23-9-5-2-6-10-23/h1-12,14,24-26,29,33,38H,13,15-18H2,(H,34,39)/t24-,25-,26+,29-/m1/s1
• InChIKey: JJTHYCGGZWICFG-NANFOGFDSA-N
• XLogP: 3.09
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide (CID 142698270) is N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide.

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

The canonical SMILES for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-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]1C[C@@H](OCc2ccccc2)CN1)C1=NN(c2ccccc2)C(=O)C1.

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

The InChIKey is JJTHYCGGZWICFG-NANFOGFDSA-N. The full InChI is InChI=1S/C30H30F2N4O4/c31-21-11-20(12-22(32)14-21)13-26(29(38)25-15-24(17-33-25)40-18-19-7-3-1-4-8-19)34-30(39)27-16-28(37)36(35-27)23-9-5-2-6-10-23/h1-12,14,24-26,29,33,38H,13,15-18H2,(H,34,39)/t24-,25-,26+,29-/m1/s1.

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

N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(2R,4R)-4-phenylmethoxypyrrolidin-2-yl]propan-2-yl]-5-oxo-1-phenyl-4H-pyrazole-3-carboxamide is sourced from PubChem (CID 142698270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).