1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide

C28H27BrClN3O5 — CID 19274836

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide (PubChem CID 19274836) has the molecular formula C28H27BrClN3O5 and a molecular weight of 600.90 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19274836
• Molecular Formula: C28H27BrClN3O5
• Molecular Weight: 600.90 g/mol
• Exact Mass: 599.08
• IUPAC Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide
• SMILES: CCOc1ccc(COc2ccc(NC(=O)c3ccn(COc4ccc(Br)cc4Cl)n3)cc2)cc1OCC
• InChI: InChI=1S/C28H27BrClN3O5/c1-3-35-26-11-5-19(15-27(26)36-4-2)17-37-22-9-7-21(8-10-22)31-28(34)24-13-14-33(32-24)18-38-25-12-6-20(29)16-23(25)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34)
• InChIKey: VMVFYUINYVJHBD-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.90
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide (CID 19274836) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide is CCOc1ccc(COc2ccc(NC(=O)c3ccn(COc4ccc(Br)cc4Cl)n3)cc2)cc1OCC.

What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide?

The InChIKey is VMVFYUINYVJHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrClN3O5/c1-3-35-26-11-5-19(15-27(26)36-4-2)17-37-22-9-7-21(8-10-22)31-28(34)24-13-14-33(32-24)18-38-25-12-6-20(29)16-23(25)30/h5-16H,3-4,17-18H2,1-2H3,(H,31,34).

What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide?

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide has a molecular weight of 600.90 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).