ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate

C29H33N3O3 — CID 101244113

About ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate

ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate (PubChem CID 101244113) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate
• PubChem CID: 101244113
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate
• SMILES: CCOC(=O)c1ccc(C2=NN(c3ccc(OC)cc3)[C@H](c3ccc(N(CC)CC)cc3)C2)cc1
• InChI: InChI=1S/C29H33N3O3/c1-5-31(6-2)24-14-12-22(13-15-24)28-20-27(21-8-10-23(11-9-21)29(33)35-7-3)30-32(28)25-16-18-26(34-4)19-17-25/h8-19,28H,5-7,20H2,1-4H3/t28-/m0/s1
• InChIKey: PBZDNBGUYZWKHU-NDEPHWFRSA-N
• XLogP: 6.07
• TPSA: 54.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate?

The IUPAC name of ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate (CID 101244113) is ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate?

The canonical SMILES for ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate is CCOC(=O)c1ccc(C2=NN(c3ccc(OC)cc3)[C@H](c3ccc(N(CC)CC)cc3)C2)cc1.

What is the InChIKey of ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate?

The InChIKey is PBZDNBGUYZWKHU-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-5-31(6-2)24-14-12-22(13-15-24)28-20-27(21-8-10-23(11-9-21)29(33)35-7-3)30-32(28)25-16-18-26(34-4)19-17-25/h8-19,28H,5-7,20H2,1-4H3/t28-/m0/s1.

What are the key properties of ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate?

ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S)-3-[4-(diethylamino)phenyl]-2-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]benzoate is sourced from PubChem (CID 101244113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).