4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole

C16H17F5N2O — CID 58044444

IUPAC4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)C(F)(F)OCc1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H17F5N2O/c1-14(2,3)16(20,21)24-10-11-9-23(12-7-5-4-6-8-12)22-13(11)15(17,18)19/h4-9H,10H2,1-3H3
InChIKeyGFSQDYJYWIWVQA-UHFFFAOYSA-N
MW348.32 g/mol
LogP5.05
Rot. Bonds4

About 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole

4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 58044444) has the molecular formula C16H17F5N2O and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID58044444
Molecular FormulaC16H17F5N2O
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Name4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESCC(C)(C)C(F)(F)OCc1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C16H17F5N2O/c1-14(2,3)16(20,21)24-10-11-9-23(12-7-5-4-6-8-12)22-13(11)15(17,18)19/h4-9H,10H2,1-3H3
InChIKeyGFSQDYJYWIWVQA-UHFFFAOYSA-N
XLogP5.05
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.32
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole (CID 58044444) is 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole is CC(C)(C)C(F)(F)OCc1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is GFSQDYJYWIWVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5N2O/c1-14(2,3)16(20,21)24-10-11-9-23(12-7-5-4-6-8-12)22-13(11)15(17,18)19/h4-9H,10H2,1-3H3.
What are the key properties of 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 348.32 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58044444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).