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

C25H24BrCl2N5O2 — CID 19273787

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273787) has the molecular formula C25H24BrCl2N5O2 and a molecular weight of 577.31 g/mol. Its IUPAC name is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19273787
• Molecular Formula: C25H24BrCl2N5O2
• Molecular Weight: 577.31 g/mol
• Exact Mass: 575.05
• IUPAC Name: N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4Cl)cc3Br)n2)cc1
• InChI: InChI=1S/C25H24BrCl2N5O2/c1-25(2,3)17-5-8-19(9-6-17)35-15-32-11-10-22(30-32)24(34)29-23-20(26)14-33(31-23)13-16-4-7-18(27)12-21(16)28/h4-12,14H,13,15H2,1-3H3,(H,29,31,34)
• InChIKey: WGCKDLGEXOXVNI-UHFFFAOYSA-N
• XLogP: 6.78
• 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	577.31
LogP ≤ 5	6.78
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-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide (CID 19273787) is N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3nn(Cc4ccc(Cl)cc4Cl)cc3Br)n2)cc1.

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

The InChIKey is WGCKDLGEXOXVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrCl2N5O2/c1-25(2,3)17-5-8-19(9-6-17)35-15-32-11-10-22(30-32)24(34)29-23-20(26)14-33(31-23)13-16-4-7-18(27)12-21(16)28/h4-12,14H,13,15H2,1-3H3,(H,29,31,34).

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

N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 577.31 g/mol, XLogP of 6.78, 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-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).