2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

C15H15BrF3N3O3 — CID 1101548

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1OC
InChIInChI=1S/C15H15BrF3N3O3/c1-8-13(16)14(15(17,18)19)21-22(8)7-12(23)20-9-4-5-10(24-2)11(6-9)25-3/h4-6H,7H2,1-3H3,(H,20,23)
InChIKeyVXGVPDCEHRWBBS-UHFFFAOYSA-N
MW422.20 g/mol
LogP3.63
Rot. Bonds5

About 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 1101548) has the molecular formula C15H15BrF3N3O3 and a molecular weight of 422.20 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
PubChem CID1101548
Molecular FormulaC15H15BrF3N3O3
Molecular Weight422.20 g/mol
Exact Mass421.02
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1OC
InChIInChI=1S/C15H15BrF3N3O3/c1-8-13(16)14(15(17,18)19)21-22(8)7-12(23)20-9-4-5-10(24-2)11(6-9)25-3/h4-6H,7H2,1-3H3,(H,20,23)
InChIKeyVXGVPDCEHRWBBS-UHFFFAOYSA-N
XLogP3.63
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
CID 19553861
N-(1,3-benzodioxol-5-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 711707
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 5301172
N-(3,4-dimethoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetamide
CID 1129709
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 5295506
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 1100804
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1046560
1-[3-(3,4-Dimethoxyanilino)piperidin-1-yl]-2-(3-methylpyrazol-1-yl)ethanone
CID 24790886
N-(2,5-dimethoxyphenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 753154
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1101550
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 1038213
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1113746

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide (CID 1101548) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1OC.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is VXGVPDCEHRWBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N3O3/c1-8-13(16)14(15(17,18)19)21-22(8)7-12(23)20-9-4-5-10(24-2)11(6-9)25-3/h4-6H,7H2,1-3H3,(H,20,23).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 422.20 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 1101548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).