5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole

C13H11F3N2O — CID 116861962

IUPAC5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CCO2
InChIInChI=1S/C13H11F3N2O/c1-18-10(7-12(17-18)13(14,15)16)8-2-3-11-9(6-8)4-5-19-11/h2-3,6-7H,4-5H2,1H3
InChIKeyVUZNQDXUALRNCC-UHFFFAOYSA-N
MW268.24 g/mol
LogP3.04
Rot. Bonds1

About 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole

5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 116861962) has the molecular formula C13H11F3N2O and a molecular weight of 268.24 g/mol. Its IUPAC name is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID116861962
Molecular FormulaC13H11F3N2O
Molecular Weight268.24 g/mol
Exact Mass268.08
IUPAC Name5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CCO2
InChIInChI=1S/C13H11F3N2O/c1-18-10(7-12(17-18)13(14,15)16)8-2-3-11-9(6-8)4-5-19-11/h2-3,6-7H,4-5H2,1H3
InChIKeyVUZNQDXUALRNCC-UHFFFAOYSA-N
XLogP3.04
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole (CID 116861962) is 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1-c1ccc2c(c1)CCO2.
What is the InChIKey of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is VUZNQDXUALRNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O/c1-18-10(7-12(17-18)13(14,15)16)8-2-3-11-9(6-8)4-5-19-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole?
5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 268.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1-benzofuran-5-yl)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 116861962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).