ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C35H41F2N5O9 — CID 66854904

About ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 66854904) has the molecular formula C35H41F2N5O9 and a molecular weight of 713.74 g/mol. Its IUPAC name is ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 66854904
• Molecular Formula: C35H41F2N5O9
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.29
• IUPAC Name: ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)OCc3ccccc3)n(-c3ccc(F)c(F)c3)n2)CC1
• InChI: InChI=1S/C35H41F2N5O9/c1-5-48-34(47)41-17-15-40(16-18-41)33(46)27(13-14-30(43)51-35(2,3)4)38-32(45)28-20-29(42(39-28)24-11-12-25(36)26(37)19-24)49-22-31(44)50-21-23-9-7-6-8-10-23/h6-12,19-20,27H,5,13-18,21-22H2,1-4H3,(H,38,45)
• InChIKey: VOAKRZZWLGPODV-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 158.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 66854904) is ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OCC(=O)OCc3ccccc3)n(-c3ccc(F)c(F)c3)n2)CC1.

What is the InChIKey of ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is VOAKRZZWLGPODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N5O9/c1-5-48-34(47)41-17-15-40(16-18-41)33(46)27(13-14-30(43)51-35(2,3)4)38-32(45)28-20-29(42(39-28)24-11-12-25(36)26(37)19-24)49-22-31(44)50-21-23-9-7-6-8-10-23/h6-12,19-20,27H,5,13-18,21-22H2,1-4H3,(H,38,45).

What are the key properties of ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 713.74 g/mol, XLogP of 3.79, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[1-(3,4-difluorophenyl)-5-(2-oxo-2-phenylmethoxyethoxy)pyrazole-3-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66854904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).