ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate

C58H72Br2N6O10 — CID 157499738

About ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate

ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate (PubChem CID 157499738) has the molecular formula C58H72Br2N6O10 and a molecular weight of 1173.05 g/mol. Its IUPAC name is ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate
• PubChem CID: 157499738
• Molecular Formula: C58H72Br2N6O10
• Molecular Weight: 1173.05 g/mol
• Exact Mass: 1170.37
• IUPAC Name: ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(OCc3ccc(C(C)C)cc3)cc2)c(Br)nn1CCNC(=O)OC(C)(C)C.CCOC(=O)c1nn(CCNC(=O)OC(C)(C)C)c(Br)c1-c1ccc(OCc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/2C29H36BrN3O5/c1-7-36-27(34)25-24(26(30)32-33(25)17-16-31-28(35)38-29(4,5)6)22-12-14-23(15-13-22)37-18-20-8-10-21(11-9-20)19(2)3;1-7-36-27(34)25-24(26(30)33(32-25)17-16-31-28(35)38-29(4,5)6)22-12-14-23(15-13-22)37-18-20-8-10-21(11-9-20)19(2)3/h2*8-15,19H,7,16-18H2,1-6H3,(H,31,35)
• InChIKey: BYGOLARRXUFNDH-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 183.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.05
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate?

The IUPAC name of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate (CID 157499738) is ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1c(-c2ccc(OCc3ccc(C(C)C)cc3)cc2)c(Br)nn1CCNC(=O)OC(C)(C)C.CCOC(=O)c1nn(CCNC(=O)OC(C)(C)C)c(Br)c1-c1ccc(OCc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate?

The InChIKey is BYGOLARRXUFNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H36BrN3O5/c1-7-36-27(34)25-24(26(30)32-33(25)17-16-31-28(35)38-29(4,5)6)22-12-14-23(15-13-22)37-18-20-8-10-21(11-9-20)19(2)3;1-7-36-27(34)25-24(26(30)33(32-25)17-16-31-28(35)38-29(4,5)6)22-12-14-23(15-13-22)37-18-20-8-10-21(11-9-20)19(2)3/h2*8-15,19H,7,16-18H2,1-6H3,(H,31,35).

What are the key properties of ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate?

ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate has a molecular weight of 1173.05 g/mol, XLogP of 13.43, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-5-carboxylate;ethyl 5-bromo-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 157499738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).