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

C17H19BrF3N3O3 — CID 1222046

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1OC
InChIInChI=1S/C17H19BrF3N3O3/c1-10-15(18)16(17(19,20)21)23-24(10)9-14(25)22-7-6-11-4-5-12(26-2)13(8-11)27-3/h4-5,8H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyCKXZTTWLFODVBG-UHFFFAOYSA-N
MW450.26 g/mol
LogP3.35
Rot. Bonds7

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 1222046) has the molecular formula C17H19BrF3N3O3 and a molecular weight of 450.26 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID1222046
Molecular FormulaC17H19BrF3N3O3
Molecular Weight450.26 g/mol
Exact Mass449.06
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)Cn2nc(C(F)(F)F)c(Br)c2C)cc1OC
InChIInChI=1S/C17H19BrF3N3O3/c1-10-15(18)16(17(19,20)21)23-24(10)9-14(25)22-7-6-11-4-5-12(26-2)13(8-11)27-3/h4-5,8H,6-7,9H2,1-3H3,(H,22,25)
InChIKeyCKXZTTWLFODVBG-UHFFFAOYSA-N
XLogP3.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.26
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 1222046) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=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-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is CKXZTTWLFODVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF3N3O3/c1-10-15(18)16(17(19,20)21)23-24(10)9-14(25)22-7-6-11-4-5-12(26-2)13(8-11)27-3/h4-5,8H,6-7,9H2,1-3H3,(H,22,25).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 450.26 g/mol, XLogP of 3.35, 7 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-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 1222046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).