4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

C7H6BrF3N2O3 — CID 58542563

IUPAC4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)(F)F)c(Br)c1C(=O)O
InChIInChI=1S/C7H6BrF3N2O3/c1-13-4(6(14)15)3(8)5(12-13)16-2-7(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyIRLLQWYPXHUTEV-UHFFFAOYSA-N
MW303.03 g/mol
LogP1.82
Rot. Bonds3

About 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (PubChem CID 58542563) has the molecular formula C7H6BrF3N2O3 and a molecular weight of 303.03 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
PubChem CID58542563
Molecular FormulaC7H6BrF3N2O3
Molecular Weight303.03 g/mol
Exact Mass301.95
IUPAC Name4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESCn1nc(OCC(F)(F)F)c(Br)c1C(=O)O
InChIInChI=1S/C7H6BrF3N2O3/c1-13-4(6(14)15)3(8)5(12-13)16-2-7(9,10)11/h2H2,1H3,(H,14,15)
InChIKeyIRLLQWYPXHUTEV-UHFFFAOYSA-N
XLogP1.82
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.03
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (CID 58542563) is 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is Cn1nc(OCC(F)(F)F)c(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The InChIKey is IRLLQWYPXHUTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2O3/c1-13-4(6(14)15)3(8)5(12-13)16-2-7(9,10)11/h2H2,1H3,(H,14,15).
What are the key properties of 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid has a molecular weight of 303.03 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is sourced from PubChem (CID 58542563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).