methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

C23H19BrClN5O4 — CID 19402432

About methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate

methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (PubChem CID 19402432) has the molecular formula C23H19BrClN5O4 and a molecular weight of 544.79 g/mol. Its IUPAC name is methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• PubChem CID: 19402432
• Molecular Formula: C23H19BrClN5O4
• Molecular Weight: 544.79 g/mol
• Exact Mass: 543.03
• IUPAC Name: methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)cn1
• InChI: InChI=1S/C23H19BrClN5O4/c1-33-23(32)18-5-3-2-4-15(18)12-30-13-17(11-26-30)27-22(31)20-8-9-29(28-20)14-34-21-7-6-16(24)10-19(21)25/h2-11,13H,12,14H2,1H3,(H,27,31)
• InChIKey: FAXSPRUFKPLYBI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate (CID 19402432) is methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccccc1Cn1cc(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)cn1.

What is the InChIKey of methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

The InChIKey is FAXSPRUFKPLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN5O4/c1-33-23(32)18-5-3-2-4-15(18)12-30-13-17(11-26-30)27-22(31)20-8-9-29(28-20)14-34-21-7-6-16(24)10-19(21)25/h2-11,13H,12,14H2,1H3,(H,27,31).

What are the key properties of methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate?

methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate has a molecular weight of 544.79 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 19402432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).