4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid

C6H4BrF3N2O2 — CID 1273415

IUPAC4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O2/c1-12-4(6(8,9)10)2(7)3(11-12)5(13)14/h1H3,(H,13,14)
InChIKeyOGEIDVTXLPLSCO-UHFFFAOYSA-N
MW273.01 g/mol
LogP1.90
Rot. Bonds1

About 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid

4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 1273415) has the molecular formula C6H4BrF3N2O2 and a molecular weight of 273.01 g/mol. Its IUPAC name is 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID1273415
Molecular FormulaC6H4BrF3N2O2
Molecular Weight273.01 g/mol
Exact Mass271.94
IUPAC Name4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c(Br)c1C(F)(F)F
InChIInChI=1S/C6H4BrF3N2O2/c1-12-4(6(8,9)10)2(7)3(11-12)5(13)14/h1H3,(H,13,14)
InChIKeyOGEIDVTXLPLSCO-UHFFFAOYSA-N
XLogP1.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.01
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 1273415) is 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c(Br)c1C(F)(F)F.
What is the InChIKey of 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is OGEIDVTXLPLSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O2/c1-12-4(6(8,9)10)2(7)3(11-12)5(13)14/h1H3,(H,13,14).
What are the key properties of 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid?
4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 273.01 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 1273415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).