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

C14H10BrF6N3O2 — CID 2258053

IUPAC2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF6N3O2/c1-7-11(15)12(13(16,17)18)23-24(7)6-10(25)22-8-2-4-9(5-3-8)26-14(19,20)21/h2-5H,6H2,1H3,(H,22,25)
InChIKeyMWBKIAAMZRACDW-UHFFFAOYSA-N
MW446.15 g/mol
LogP4.51
Rot. Bonds4

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

2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 2258053) has the molecular formula C14H10BrF6N3O2 and a molecular weight of 446.15 g/mol. Its IUPAC name is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID2258053
Molecular FormulaC14H10BrF6N3O2
Molecular Weight446.15 g/mol
Exact Mass444.99
IUPAC Name2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESCc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF6N3O2/c1-7-11(15)12(13(16,17)18)23-24(7)6-10(25)22-8-2-4-9(5-3-8)26-14(19,20)21/h2-5H,6H2,1H3,(H,22,25)
InChIKeyMWBKIAAMZRACDW-UHFFFAOYSA-N
XLogP4.51
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.15
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 2258053) is 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is MWBKIAAMZRACDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF6N3O2/c1-7-11(15)12(13(16,17)18)23-24(7)6-10(25)22-8-2-4-9(5-3-8)26-14(19,20)21/h2-5H,6H2,1H3,(H,22,25).
What are the key properties of 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 446.15 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 2258053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).