N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide

C23H22BrN5O5 — CID 19277281

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19277281) has the molecular formula C23H22BrN5O5 and a molecular weight of 528.36 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19277281
• Molecular Formula: C23H22BrN5O5
• Molecular Weight: 528.36 g/mol
• Exact Mass: 527.08
• IUPAC Name: N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: COc1cccc(OC)c1OCn1ccc(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)n1
• InChI: InChI=1S/C23H22BrN5O5/c1-31-20-4-3-5-21(32-2)22(20)34-14-28-11-10-19(27-28)23(30)26-17-12-25-29(13-17)15-33-18-8-6-16(24)7-9-18/h3-13H,14-15H2,1-2H3,(H,26,30)
• InChIKey: JBUSVYAVLSQBPP-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 101.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.36
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide (CID 19277281) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide is COc1cccc(OC)c1OCn1ccc(C(=O)Nc2cnn(COc3ccc(Br)cc3)c2)n1.

What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is JBUSVYAVLSQBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O5/c1-31-20-4-3-5-21(32-2)22(20)34-14-28-11-10-19(27-28)23(30)26-17-12-25-29(13-17)15-33-18-8-6-16(24)7-9-18/h3-13H,14-15H2,1-2H3,(H,26,30).

What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 528.36 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).