2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid

C11H9F3N2O3 — CID 43670363

IUPAC2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C11H9F3N2O3/c1-6-8(10(17)18)4-7(19-6)5-16-3-2-9(15-16)11(12,13)14/h2-4H,5H2,1H3,(H,17,18)
InChIKeyPYYVGNKMGGYIHZ-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.55
Rot. Bonds3

About 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid

2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid (PubChem CID 43670363) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid
PubChem CID43670363
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid
SMILESCc1oc(Cn2ccc(C(F)(F)F)n2)cc1C(=O)O
InChIInChI=1S/C11H9F3N2O3/c1-6-8(10(17)18)4-7(19-6)5-16-3-2-9(15-16)11(12,13)14/h2-4H,5H2,1H3,(H,17,18)
InChIKeyPYYVGNKMGGYIHZ-UHFFFAOYSA-N
XLogP2.55
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid (CID 43670363) is 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid is Cc1oc(Cn2ccc(C(F)(F)F)n2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid?
The InChIKey is PYYVGNKMGGYIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-6-8(10(17)18)4-7(19-6)5-16-3-2-9(15-16)11(12,13)14/h2-4H,5H2,1H3,(H,17,18).
What are the key properties of 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid?
2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid has a molecular weight of 274.20 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).