5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid

C8H9F3N2O3 — CID 118141452

IUPAC5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
SMILESCOc1cc(C(=O)O)nn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-16-6-4-5(7(14)15)12-13(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyFTPBTDLBNOYXKD-UHFFFAOYSA-N
MW238.16 g/mol
LogP1.54
Rot. Bonds4

About 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid

5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid (PubChem CID 118141452) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
PubChem CID118141452
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
SMILESCOc1cc(C(=O)O)nn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O3/c1-16-6-4-5(7(14)15)12-13(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,14,15)
InChIKeyFTPBTDLBNOYXKD-UHFFFAOYSA-N
XLogP1.54
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid (CID 118141452) is 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid is COc1cc(C(=O)O)nn1CCC(F)(F)F.
What is the InChIKey of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid?
The InChIKey is FTPBTDLBNOYXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3/c1-16-6-4-5(7(14)15)12-13(6)3-2-8(9,10)11/h4H,2-3H2,1H3,(H,14,15).
What are the key properties of 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid?
5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 118141452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).