1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C21H15BrCl3N5O2 — CID 19272406

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

1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19272406) has the molecular formula C21H15BrCl3N5O2 and a molecular weight of 555.65 g/mol. Its IUPAC name is 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19272406
• Molecular Formula: C21H15BrCl3N5O2
• Molecular Weight: 555.65 g/mol
• Exact Mass: 552.95
• IUPAC Name: 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccn(COc2ccc(Br)cc2)n1
• InChI: InChI=1S/C21H15BrCl3N5O2/c22-14-2-4-15(5-3-14)32-12-29-8-7-19(27-29)21(31)26-20-18(25)11-30(28-20)10-13-1-6-16(23)17(24)9-13/h1-9,11H,10,12H2,(H,26,28,31)
• InChIKey: STEDMJGFYLCXPD-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19272406) is 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl)c1ccn(COc2ccc(Br)cc2)n1.

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

The InChIKey is STEDMJGFYLCXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl3N5O2/c22-14-2-4-15(5-3-14)32-12-29-8-7-19(27-29)21(31)26-20-18(25)11-30(28-20)10-13-1-6-16(23)17(24)9-13/h1-9,11H,10,12H2,(H,26,28,31).

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

1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 555.65 g/mol, XLogP of 6.14, 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-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19272406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).