N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide

C26H17BrClF6N3O2 — CID 19852710

About N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852710) has the molecular formula C26H17BrClF6N3O2 and a molecular weight of 632.79 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide
• PubChem CID: 19852710
• Molecular Formula: C26H17BrClF6N3O2
• Molecular Weight: 632.79 g/mol
• Exact Mass: 631.01
• IUPAC Name: N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide
• SMILES: CC1(c2ccccc2)CN(C(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C26H17BrClF6N3O2/c1-24(16-5-3-2-4-6-16)14-36(35-21(24)15-7-12-19(20(28)13-15)25(29,30)31)23(39)37(22(38)26(32,33)34)18-10-8-17(27)9-11-18/h2-13H,14H2,1H3
• InChIKey: FSSCQCOLBCUKIF-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 52.98 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide (CID 19852710) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide.

What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide is CC1(c2ccccc2)CN(C(=O)N(C(=O)C(F)(F)F)c2ccc(Br)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.

What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

The InChIKey is FSSCQCOLBCUKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17BrClF6N3O2/c1-24(16-5-3-2-4-6-16)14-36(35-21(24)15-7-12-19(20(28)13-15)25(29,30)31)23(39)37(22(38)26(32,33)34)18-10-8-17(27)9-11-18/h2-13H,14H2,1H3.

What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide?

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide has a molecular weight of 632.79 g/mol, XLogP of 7.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-N-(2,2,2-trifluoroacetyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).