3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one

C11H12F6N2O2 — CID 103311596

IUPAC3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-5(2)19-7(6(21-3)4-18-19)8(20)9(10(12,13)14)11(15,16)17/h4-5,9H,1-3H3
InChIKeyRWWDFOOUTWSLKU-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.40
Rot. Bonds4

About 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one

3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 103311596) has the molecular formula C11H12F6N2O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID103311596
Molecular FormulaC11H12F6N2O2
Molecular Weight318.22 g/mol
Exact Mass318.08
IUPAC Name3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
SMILESCOc1cnn(C(C)C)c1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H12F6N2O2/c1-5(2)19-7(6(21-3)4-18-19)8(20)9(10(12,13)14)11(15,16)17/h4-5,9H,1-3H3
InChIKeyRWWDFOOUTWSLKU-UHFFFAOYSA-N
XLogP3.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-trifluoro-1-(4-methoxy-1-methylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one
CID 103311593
2,2,3,3-tetrafluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-one
CID 114032582
2,2-diethoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114641410
2-cyclopropyl-2-hydroxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 103455882
2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-phenylethanone
CID 114642875
cycloheptyl-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114640723
2-(4-fluorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114639086
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(3-methylimidazol-4-yl)methanone
CID 114642235
(3,3-difluorocyclopentyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114215584
(2,4-difluorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114639995
2-(diethylamino)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methylpropan-1-one
CID 114641077
2-ethoxy-2-ethyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-1-one
CID 114642687

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one (CID 103311596) is 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one is COc1cnn(C(C)C)c1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is RWWDFOOUTWSLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F6N2O2/c1-5(2)19-7(6(21-3)4-18-19)8(20)9(10(12,13)14)11(15,16)17/h4-5,9H,1-3H3.
What are the key properties of 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 318.22 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103311596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).