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

C6H4BrF3N2O2 — CID 82372831

IUPAC3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(Br)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4BrF3N2O2/c1-12-3(5(13)14)2(4(7)11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyRAUAXEWMLAHWGS-UHFFFAOYSA-N
MW273.01 g/mol
LogP1.90
Rot. Bonds1

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

3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 82372831) has the molecular formula C6H4BrF3N2O2 and a molecular weight of 273.01 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID82372831
Molecular FormulaC6H4BrF3N2O2
Molecular Weight273.01 g/mol
Exact Mass271.94
IUPAC Name3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESCn1nc(Br)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4BrF3N2O2/c1-12-3(5(13)14)2(4(7)11-12)6(8,9)10/h1H3,(H,13,14)
InChIKeyRAUAXEWMLAHWGS-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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Related Compounds

4,5-bis(trifluoromethyl)-1H-pyrazole;1-methyl-3,4-bis(trifluoromethyl)pyrazole-5-carboxylic acid
CID 158503440
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
4-bromo-3-methoxy-1-methylpyrazole-5-carboxylic acid
CID 83867120
4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 58542565
azepan-1-yl-[4-bromo-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanone
CID 17020414
3-bromo-5-chloro-1-methylpyrazole-4-carboxylic acid
CID 83824721
3,4-dibromo-1-methyl-5-(trifluoromethyl)pyrazole
CID 162614805
4-cyano-1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole-5-carboxylic acid
CID 75406330
4-hydroxy-1,3-dimethylpyrazole-5-carboxylic acid
CID 67201688
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 105423901
1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 19754695
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 14836867

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 82372831) is 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is Cn1nc(Br)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is RAUAXEWMLAHWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrF3N2O2/c1-12-3(5(13)14)2(4(7)11-12)6(8,9)10/h1H3,(H,13,14).
What are the key properties of 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid?
3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-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 3-bromo-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 82372831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).