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

C7H7F3N2O3 — CID 97180462

IUPAC1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1OCC(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-12-5(15-3-7(8,9)10)4(2-11-12)6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKeyKYZAFMDIGFCVMR-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.06
Rot. Bonds3

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

1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid (PubChem CID 97180462) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid
PubChem CID97180462
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1OCC(F)(F)F
InChIInChI=1S/C7H7F3N2O3/c1-12-5(15-3-7(8,9)10)4(2-11-12)6(13)14/h2H,3H2,1H3,(H,13,14)
InChIKeyKYZAFMDIGFCVMR-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid (CID 97180462) is 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1OCC(F)(F)F.
What is the InChIKey of 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid?
The InChIKey is KYZAFMDIGFCVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-12-5(15-3-7(8,9)10)4(2-11-12)6(13)14/h2H,3H2,1H3,(H,13,14).
What are the key properties of 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid?
1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid has a molecular weight of 224.14 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 97180462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).