(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

C17H15F3N2O4 — CID 102563691

IUPAC(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCC1(C)COC(=O)C1OC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N2O4/c1-16(2)9-25-15(24)13(16)26-14(23)10-4-3-5-11(8-10)22-7-6-12(21-22)17(18,19)20/h3-8,13H,9H2,1-2H3
InChIKeySRFPARPPSDXNOX-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.00
Rot. Bonds3

About (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate

(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 102563691) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID102563691
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCC1(C)COC(=O)C1OC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H15F3N2O4/c1-16(2)9-25-15(24)13(16)26-14(23)10-4-3-5-11(8-10)22-7-6-12(21-22)17(18,19)20/h3-8,13H,9H2,1-2H3
InChIKeySRFPARPPSDXNOX-UHFFFAOYSA-N
XLogP3.00
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 102563691) is (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is CC1(C)COC(=O)C1OC(=O)c1cccc(-n2ccc(C(F)(F)F)n2)c1.
What is the InChIKey of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is SRFPARPPSDXNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-16(2)9-25-15(24)13(16)26-14(23)10-4-3-5-11(8-10)22-7-6-12(21-22)17(18,19)20/h3-8,13H,9H2,1-2H3.
What are the key properties of (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate?
(4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 368.31 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-2-oxooxolan-3-yl) 3-[3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 102563691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).