1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

C21H16BrCl2N5O3 — CID 19274591

About 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19274591) has the molecular formula C21H16BrCl2N5O3 and a molecular weight of 537.20 g/mol. Its IUPAC name is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19274591
• Molecular Formula: C21H16BrCl2N5O3
• Molecular Weight: 537.20 g/mol
• Exact Mass: 534.98
• IUPAC Name: 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccn(COc2ccc(Cl)cc2Br)n1
• InChI: InChI=1S/C21H16BrCl2N5O3/c22-18-9-15(24)4-5-20(18)32-12-28-7-6-19(27-28)21(30)26-16-10-25-29(11-16)13-31-17-3-1-2-14(23)8-17/h1-11H,12-13H2,(H,26,30)
• InChIKey: GCEKKRWIWDFNOG-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.20
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide (CID 19274591) is 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is O=C(Nc1cnn(COc2cccc(Cl)c2)c1)c1ccn(COc2ccc(Cl)cc2Br)n1.

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

The InChIKey is GCEKKRWIWDFNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrCl2N5O3/c22-18-9-15(24)4-5-20(18)32-12-28-7-6-19(27-28)21(30)26-16-10-25-29(11-16)13-31-17-3-1-2-14(23)8-17/h1-11H,12-13H2,(H,26,30).

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

1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 537.20 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).