1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C21H17Br2N5O2 — CID 19404021

About 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19404021) has the molecular formula C21H17Br2N5O2 and a molecular weight of 531.21 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19404021
• Molecular Formula: C21H17Br2N5O2
• Molecular Weight: 531.21 g/mol
• Exact Mass: 528.97
• IUPAC Name: 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1ccn(COc2ccc(Br)cc2)n1
• InChI: InChI=1S/C21H17Br2N5O2/c22-16-3-1-15(2-4-16)12-28-13-18(11-24-28)25-21(29)20-9-10-27(26-20)14-30-19-7-5-17(23)6-8-19/h1-11,13H,12,14H2,(H,25,29)
• InChIKey: JSRJGYMKLDQAAK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.21
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19404021) is 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2ccc(Br)cc2)c1)c1ccn(COc2ccc(Br)cc2)n1.

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

The InChIKey is JSRJGYMKLDQAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N5O2/c22-16-3-1-15(2-4-16)12-28-13-18(11-24-28)25-21(29)20-9-10-27(26-20)14-30-19-7-5-17(23)6-8-19/h1-11,13H,12,14H2,(H,25,29).

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

1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 531.21 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19404021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).