3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one

C12H12F8N4O2 — CID 158455170

IUPAC3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCc1c(C(F)(F)F)n(C)[nH]c1=O.Cn1nc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H5F5N2O.C6H7F3N2O/c1-13-3(6(9,10)11)2-4(12-13)14-5(7)8;1-3-4(6(7,8)9)11(2)10-5(3)12/h2,5H,1H3;1-2H3,(H,10,12)
InChIKeyHEMDWJZCZUSKBN-UHFFFAOYSA-N
MW396.24 g/mol
LogP3.08
Rot. Bonds2

About 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one

3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one (PubChem CID 158455170) has the molecular formula C12H12F8N4O2 and a molecular weight of 396.24 g/mol. Its IUPAC name is 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one
PubChem CID158455170
Molecular FormulaC12H12F8N4O2
Molecular Weight396.24 g/mol
Exact Mass396.08
IUPAC Name3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one
SMILESCc1c(C(F)(F)F)n(C)[nH]c1=O.Cn1nc(OC(F)F)cc1C(F)(F)F
InChIInChI=1S/C6H5F5N2O.C6H7F3N2O/c1-13-3(6(9,10)11)2-4(12-13)14-5(7)8;1-3-4(6(7,8)9)11(2)10-5(3)12/h2,5H,1H3;1-2H3,(H,10,12)
InChIKeyHEMDWJZCZUSKBN-UHFFFAOYSA-N
XLogP3.08
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The IUPAC name of 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one (CID 158455170) is 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The canonical SMILES for 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one is Cc1c(C(F)(F)F)n(C)[nH]c1=O.Cn1nc(OC(F)F)cc1C(F)(F)F.
What is the InChIKey of 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
The InChIKey is HEMDWJZCZUSKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5N2O.C6H7F3N2O/c1-13-3(6(9,10)11)2-4(12-13)14-5(7)8;1-3-4(6(7,8)9)11(2)10-5(3)12/h2,5H,1H3;1-2H3,(H,10,12).
What are the key properties of 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one?
3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one has a molecular weight of 396.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-1-methyl-5-(trifluoromethyl)pyrazole;2,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 158455170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).