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

C8H9F3N2O3 — CID 154037045

IUPAC1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-4-5(7(14)15)12-13(2)6(4)16-3-8(9,10)11/h3H2,1-2H3,(H,14,15)
InChIKeyOWHQROIAAPSGLS-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.37
Rot. Bonds3

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

1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (PubChem CID 154037045) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
PubChem CID154037045
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid
SMILESCc1c(C(=O)O)nn(C)c1OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-4-5(7(14)15)12-13(2)6(4)16-3-8(9,10)11/h3H2,1-2H3,(H,14,15)
InChIKeyOWHQROIAAPSGLS-UHFFFAOYSA-N
XLogP1.37
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
4-iodo-1-methyl-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 58542565
ethane;5-ethyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 170618736
5-(4-bromo-2-fluorophenoxy)-1,4-dimethylpyrazole-3-carboxylic acid
CID 172552761
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
1,4-dimethyl-5-(2-methylpropyl)pyrazole-3-carboxylic acid
CID 105450095
3-[1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazol-4-yl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 136590484
4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
1,4-dimethyl-5-(2-methylpropanoylamino)pyrazole-3-carboxylic acid
CID 102533846
3-methyl-1-(2,2,2-trifluoroethoxymethyl)pyrazole-4-carboxylic acid
CID 106705200
5-cyclopropyl-1,4-dimethylpyrazole-3-carboxylic acid
CID 105438703
1,3,5-trimethyl-N-(2,2,2-trifluoroethoxy)pyrazole-4-carboxamide
CID 81339753

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The IUPAC name of 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid (CID 154037045) is 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is Cc1c(C(=O)O)nn(C)c1OCC(F)(F)F.
What is the InChIKey of 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
The InChIKey is OWHQROIAAPSGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-4-5(7(14)15)12-13(2)6(4)16-3-8(9,10)11/h3H2,1-2H3,(H,14,15).
What are the key properties of 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid?
1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-3-carboxylic acid is sourced from PubChem (CID 154037045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).