ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C31H35N7O5 — CID 19273619

About ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19273619) has the molecular formula C31H35N7O5 and a molecular weight of 585.67 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19273619
• Molecular Formula: C31H35N7O5
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.27
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(COc4ccc(-c5ccccc5)cc4)n3)c(C)n2)CC1
• InChI: InChI=1S/C31H35N7O5/c1-4-42-31(41)36-18-16-35(17-19-36)30(40)23(3)38-20-28(22(2)33-38)32-29(39)27-14-15-37(34-27)21-43-26-12-10-25(11-13-26)24-8-6-5-7-9-24/h5-15,20,23H,4,16-19,21H2,1-3H3,(H,32,39)
• InChIKey: VRGIGLDWGUPLPU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 123.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19273619) is ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)c3ccn(COc4ccc(-c5ccccc5)cc4)n3)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is VRGIGLDWGUPLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O5/c1-4-42-31(41)36-18-16-35(17-19-36)30(40)23(3)38-20-28(22(2)33-38)32-29(39)27-14-15-37(34-27)21-43-26-12-10-25(11-13-26)24-8-6-5-7-9-24/h5-15,20,23H,4,16-19,21H2,1-3H3,(H,32,39).

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

ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 585.67 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[[1-[(4-phenylphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19273619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).