1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C21H12BrClF5N5O2 — CID 19286929

About 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19286929) has the molecular formula C21H12BrClF5N5O2 and a molecular weight of 576.71 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19286929
• Molecular Formula: C21H12BrClF5N5O2
• Molecular Weight: 576.71 g/mol
• Exact Mass: 574.98
• IUPAC Name: 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccn(COc2ccc(Br)cc2Cl)n1
• InChI: InChI=1S/C21H12BrClF5N5O2/c22-10-1-2-14(12(23)7-10)35-9-33-5-3-13(30-33)21(34)29-15-4-6-32(31-15)8-11-16(24)18(26)20(28)19(27)17(11)25/h1-7H,8-9H2,(H,29,31,34)
• InChIKey: WNVKBJOTFOTUNJ-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19286929) is 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccn(COc2ccc(Br)cc2Cl)n1.

What is the InChIKey of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

The InChIKey is WNVKBJOTFOTUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClF5N5O2/c22-10-1-2-14(12(23)7-10)35-9-33-5-3-13(30-33)21(34)29-15-4-6-32(31-15)8-11-16(24)18(26)20(28)19(27)17(11)25/h1-7H,8-9H2,(H,29,31,34).

What are the key properties of 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide?

1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 576.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19286929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).