ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C31H39N5O5 — CID 19340936

About ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19340936) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19340936
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc(C(C)C)cc4)c3)c(C)n2)CC1
• InChI: InChI=1S/C31H39N5O5/c1-6-40-31(39)35-16-14-34(15-17-35)30(38)23(5)36-19-28(22(4)33-36)32-29(37)26-9-7-8-24(18-26)20-41-27-12-10-25(11-13-27)21(2)3/h7-13,18-19,21,23H,6,14-17,20H2,1-5H3,(H,32,37)
• InChIKey: TZZWZCWDSCVAHX-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19340936) is ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3cccc(COc4ccc(C(C)C)cc4)c3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is TZZWZCWDSCVAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-6-40-31(39)35-16-14-34(15-17-35)30(38)23(5)36-19-28(22(4)33-36)32-29(37)26-9-7-8-24(18-26)20-41-27-12-10-25(11-13-27)21(2)3/h7-13,18-19,21,23H,6,14-17,20H2,1-5H3,(H,32,37).

What are the key properties of ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[[3-[(4-propan-2-ylphenoxy)methyl]benzoyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19340936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).