1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid

C10H13F3N2O3 — CID 166703198

IUPAC1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O3/c1-9(2,10(11,12)13)5-18-7-6(8(16)17)4-15(3)14-7/h4H,5H2,1-3H3,(H,16,17)
InChIKeyFXXSHALBRMZQSD-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.09
Rot. Bonds4

About 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid

1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid (PubChem CID 166703198) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid
PubChem CID166703198
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid
SMILESCn1cc(C(=O)O)c(OCC(C)(C)C(F)(F)F)n1
InChIInChI=1S/C10H13F3N2O3/c1-9(2,10(11,12)13)5-18-7-6(8(16)17)4-15(3)14-7/h4H,5H2,1-3H3,(H,16,17)
InChIKeyFXXSHALBRMZQSD-UHFFFAOYSA-N
XLogP2.09
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid (CID 166703198) is 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid is Cn1cc(C(=O)O)c(OCC(C)(C)C(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid?
The InChIKey is FXXSHALBRMZQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3/c1-9(2,10(11,12)13)5-18-7-6(8(16)17)4-15(3)14-7/h4H,5H2,1-3H3,(H,16,17).
What are the key properties of 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid?
1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid has a molecular weight of 266.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(3,3,3-trifluoro-2,2-dimethylpropoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 166703198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).