4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide

C14H13BrF3N3O — CID 166491336

IUPAC4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
SMILESCCn1cc(-c2cc(C(=O)NC)ccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C14H13BrF3N3O/c1-3-21-7-10(12(20-21)14(16,17)18)9-6-8(13(22)19-2)4-5-11(9)15/h4-7H,3H2,1-2H3,(H,19,22)
InChIKeyBKHUGADDLJOEFQ-UHFFFAOYSA-N
MW376.18 g/mol
LogP3.71
Rot. Bonds3

About 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide

4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide (PubChem CID 166491336) has the molecular formula C14H13BrF3N3O and a molecular weight of 376.18 g/mol. Its IUPAC name is 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
PubChem CID166491336
Molecular FormulaC14H13BrF3N3O
Molecular Weight376.18 g/mol
Exact Mass375.02
IUPAC Name4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
SMILESCCn1cc(-c2cc(C(=O)NC)ccc2Br)c(C(F)(F)F)n1
InChIInChI=1S/C14H13BrF3N3O/c1-3-21-7-10(12(20-21)14(16,17)18)9-6-8(13(22)19-2)4-5-11(9)15/h4-7H,3H2,1-2H3,(H,19,22)
InChIKeyBKHUGADDLJOEFQ-UHFFFAOYSA-N
XLogP3.71
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyanothieno[2,3-c]pyridin-4-yl)-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide
CID 166491437
3-bromo-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]aniline
CID 166491526
3-bromo-2-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]phenol
CID 166491213
1,4-diethyl-3-(trifluoromethyl)pyrazole
CID 155736271
6-bromo-7-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-1,2-benzoxazole
CID 166491094
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
N-methyl-4-(propylamino)-3-(trifluoromethyl)benzamide
CID 55042364
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N-[3-(bromomethyl)pentan-3-yl]-3-(trifluoromethyl)benzamide
CID 114315241
4-bromo-1-ethyl-N-[[2-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 39854418
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide
CID 154002740

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The IUPAC name of 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide (CID 166491336) is 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide.
What is the SMILES notation for 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The canonical SMILES for 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide is CCn1cc(-c2cc(C(=O)NC)ccc2Br)c(C(F)(F)F)n1.
What is the InChIKey of 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
The InChIKey is BKHUGADDLJOEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O/c1-3-21-7-10(12(20-21)14(16,17)18)9-6-8(13(22)19-2)4-5-11(9)15/h4-7H,3H2,1-2H3,(H,19,22).
What are the key properties of 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide?
4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide has a molecular weight of 376.18 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methylbenzamide is sourced from PubChem (CID 166491336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).