1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid

C7H7F3N2O3 — CID 69317917

IUPAC1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCOCn1cc(C(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C7H7F3N2O3/c1-15-3-12-2-4(7(8,9)10)5(11-12)6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKeyXSHAUVNIKUAQEI-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.20
Rot. Bonds3

About 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid

1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid (PubChem CID 69317917) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
PubChem CID69317917
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
SMILESCOCn1cc(C(F)(F)F)c(C(=O)O)n1
InChIInChI=1S/C7H7F3N2O3/c1-15-3-12-2-4(7(8,9)10)5(11-12)6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKeyXSHAUVNIKUAQEI-UHFFFAOYSA-N
XLogP1.20
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid (CID 69317917) is 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid is COCn1cc(C(F)(F)F)c(C(=O)O)n1.
What is the InChIKey of 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
The InChIKey is XSHAUVNIKUAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-15-3-12-2-4(7(8,9)10)5(11-12)6(13)14/h2H,3H2,1H3,(H,13,14).
What are the key properties of 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid?
1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid has a molecular weight of 224.14 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 69317917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).