N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C23H20BrCl2N5O2 — CID 19269642

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19269642) has the molecular formula C23H20BrCl2N5O2 and a molecular weight of 549.26 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19269642
• Molecular Formula: C23H20BrCl2N5O2
• Molecular Weight: 549.26 g/mol
• Exact Mass: 547.02
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1nn(Cc2cccc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)c2)c(C)c1Br
• InChI: InChI=1S/C23H20BrCl2N5O2/c1-14-21(24)15(2)31(28-14)12-16-5-3-6-17(11-16)27-23(32)19-9-10-30(29-19)13-33-20-8-4-7-18(25)22(20)26/h3-11H,12-13H2,1-2H3,(H,27,32)
• InChIKey: IPTHGVFEYOGGJS-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.26
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19269642) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1nn(Cc2cccc(NC(=O)c3ccn(COc4cccc(Cl)c4Cl)n3)c2)c(C)c1Br.

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is IPTHGVFEYOGGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N5O2/c1-14-21(24)15(2)31(28-14)12-16-5-3-6-17(11-16)27-23(32)19-9-10-30(29-19)13-33-20-8-4-7-18(25)22(20)26/h3-11H,12-13H2,1-2H3,(H,27,32).

What are the key properties of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 549.26 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19269642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).