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

C22H18BrCl2N5O2 — CID 19277487

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19277487) has the molecular formula C22H18BrCl2N5O2 and a molecular weight of 535.23 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19277487
• Molecular Formula: C22H18BrCl2N5O2
• Molecular Weight: 535.23 g/mol
• Exact Mass: 533.00
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1ccccc1OCn1ccc(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)n1
• InChI: InChI=1S/C22H18BrCl2N5O2/c1-14-4-2-3-5-20(14)32-13-29-9-8-19(27-29)22(31)26-21-17(23)12-30(28-21)11-15-6-7-16(24)10-18(15)25/h2-10,12H,11,13H2,1H3,(H,26,28,31)
• InChIKey: DTAVDUPIVOXBRE-UHFFFAOYSA-N
• XLogP: 5.79
• 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	535.23
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide (CID 19277487) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is Cc1ccccc1OCn1ccc(C(=O)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Br)n1.

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

The InChIKey is DTAVDUPIVOXBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2N5O2/c1-14-4-2-3-5-20(14)32-13-29-9-8-19(27-29)22(31)26-21-17(23)12-30(28-21)11-15-6-7-16(24)10-18(15)25/h2-10,12H,11,13H2,1H3,(H,26,28,31).

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 535.23 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).