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

C26H22BrClF3N3O2 — CID 19852105

IUPACN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrClF3N3O2/c1-25(18-6-4-3-5-7-18)15-34(24(35)33(16-36-2)20-11-9-19(27)10-12-20)32-23(25)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15-16H2,1-2H3
InChIKeyUFFZKZFXQALAIJ-UHFFFAOYSA-N
MW580.83 g/mol
LogP7.33
Rot. Bonds5

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

N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (PubChem CID 19852105) has the molecular formula C26H22BrClF3N3O2 and a molecular weight of 580.83 g/mol. Its IUPAC name is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
PubChem CID19852105
Molecular FormulaC26H22BrClF3N3O2
Molecular Weight580.83 g/mol
Exact Mass579.05
IUPAC NameN-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide
SMILESCOCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H22BrClF3N3O2/c1-25(18-6-4-3-5-7-18)15-34(24(35)33(16-36-2)20-11-9-19(27)10-12-20)32-23(25)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15-16H2,1-2H3
InChIKeyUFFZKZFXQALAIJ-UHFFFAOYSA-N
XLogP7.33
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide (CID 19852105) is N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is COCN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
The InChIKey is UFFZKZFXQALAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClF3N3O2/c1-25(18-6-4-3-5-7-18)15-34(24(35)33(16-36-2)20-11-9-19(27)10-12-20)32-23(25)17-8-13-21(22(28)14-17)26(29,30)31/h3-14H,15-16H2,1-2H3.
What are the key properties of N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide?
N-(4-bromophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide has a molecular weight of 580.83 g/mol, XLogP of 7.33, 5 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]-N-(methoxymethyl)-4-methyl-4-phenyl-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).