1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid

C13H11F3N2O3 — CID 117215965

IUPAC1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
SMILESCn1nc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-18-11(12(19)20)6-9(17-18)7-21-10-4-2-3-8(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyCKLQLGJLVGXYRM-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.72
Rot. Bonds4

About 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid

1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid (PubChem CID 117215965) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
PubChem CID117215965
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Name1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid
SMILESCn1nc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O
InChIInChI=1S/C13H11F3N2O3/c1-18-11(12(19)20)6-9(17-18)7-21-10-4-2-3-8(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,19,20)
InChIKeyCKLQLGJLVGXYRM-UHFFFAOYSA-N
XLogP2.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.72
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-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid (CID 117215965) is 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid is Cn1nc(COc2cccc(C(F)(F)F)c2)cc1C(=O)O.
What is the InChIKey of 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid?
The InChIKey is CKLQLGJLVGXYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-18-11(12(19)20)6-9(17-18)7-21-10-4-2-3-8(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid?
1-methyl-3-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid has a molecular weight of 300.24 g/mol, XLogP of 2.72, 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-(trifluoromethyl)phenoxy]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 117215965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).