1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole

C14H14BrF3N2O2 — CID 167804912

IUPAC1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Br)c1OC
InChIInChI=1S/C14H14BrF3N2O2/c1-8-4-12(14(16,17)18)19-20(8)7-9-5-10(15)13(22-3)11(6-9)21-2/h4-6H,7H2,1-3H3
InChIKeyAAFMEOVIWVZQCM-UHFFFAOYSA-N
MW379.18 g/mol
LogP4.04
Rot. Bonds4

About 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole

1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 167804912) has the molecular formula C14H14BrF3N2O2 and a molecular weight of 379.18 g/mol. Its IUPAC name is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole
PubChem CID167804912
Molecular FormulaC14H14BrF3N2O2
Molecular Weight379.18 g/mol
Exact Mass378.02
IUPAC Name1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Br)c1OC
InChIInChI=1S/C14H14BrF3N2O2/c1-8-4-12(14(16,17)18)19-20(8)7-9-5-10(15)13(22-3)11(6-9)21-2/h4-6H,7H2,1-3H3
InChIKeyAAFMEOVIWVZQCM-UHFFFAOYSA-N
XLogP4.04
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-6-methyl-4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]aniline
CID 58370570
4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 5087530
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794612
N-[(2-methoxyphenyl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 3662930
2-(3-bromo-4,5-dimethoxyphenyl)acetaldehyde
CID 59259548
1-bromo-2,3-dimethoxy-5-(2-methylpropyl)benzene
CID 20811639
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103901641
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997065
1-(3-bromo-4,5-dimethoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63305915
1-bromo-5-(2-fluoropropan-2-yl)-2,3-dimethoxybenzene
CID 84714628
3-(3-bromo-4,5-dimethoxyphenyl)propan-1-amine
CID 83477684

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole (CID 167804912) is 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole is COc1cc(Cn2nc(C(F)(F)F)cc2C)cc(Br)c1OC.
What is the InChIKey of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is AAFMEOVIWVZQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2/c1-8-4-12(14(16,17)18)19-20(8)7-9-5-10(15)13(22-3)11(6-9)21-2/h4-6H,7H2,1-3H3.
What are the key properties of 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole?
1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 379.18 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4,5-dimethoxyphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 167804912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).