N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide

C20H17BrF3N3O — CID 177250911

IUPACN-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCc1c(N(C)C(=O)c2ccc(C(F)(F)F)cc2)nn(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF3N3O/c1-12-17(13-6-10-16(21)11-7-13)27(3)25-18(12)26(2)19(28)14-4-8-15(9-5-14)20(22,23)24/h4-11H,1-3H3
InChIKeyUFBHMGUSWKWZBJ-UHFFFAOYSA-N
MW452.27 g/mol
LogP5.45
Rot. Bonds3

About N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide

N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide (PubChem CID 177250911) has the molecular formula C20H17BrF3N3O and a molecular weight of 452.27 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide
PubChem CID177250911
Molecular FormulaC20H17BrF3N3O
Molecular Weight452.27 g/mol
Exact Mass451.05
IUPAC NameN-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide
SMILESCc1c(N(C)C(=O)c2ccc(C(F)(F)F)cc2)nn(C)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrF3N3O/c1-12-17(13-6-10-16(21)11-7-13)27(3)25-18(12)26(2)19(28)14-4-8-15(9-5-14)20(22,23)24/h4-11H,1-3H3
InChIKeyUFBHMGUSWKWZBJ-UHFFFAOYSA-N
XLogP5.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.27
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide (CID 177250911) is N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide is Cc1c(N(C)C(=O)c2ccc(C(F)(F)F)cc2)nn(C)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide?
The InChIKey is UFBHMGUSWKWZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3N3O/c1-12-17(13-6-10-16(21)11-7-13)27(3)25-18(12)26(2)19(28)14-4-8-15(9-5-14)20(22,23)24/h4-11H,1-3H3.
What are the key properties of N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide?
N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide has a molecular weight of 452.27 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,4-dimethylpyrazol-3-yl]-N-methyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 177250911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).