4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole

C8H11F3N2O — CID 131995053

IUPAC4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole
SMILESCOCC(n1cc(C)cn1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-6-3-12-13(4-6)7(5-14-2)8(9,10)11/h3-4,7H,5H2,1-2H3
InChIKeyHYFXKYAQTASCCF-UHFFFAOYSA-N
MW208.18 g/mol
LogP1.94
Rot. Bonds3

About 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole

4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole (PubChem CID 131995053) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole.

Molecular Properties

Compound Name4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole
PubChem CID131995053
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole
SMILESCOCC(n1cc(C)cn1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c1-6-3-12-13(4-6)7(5-14-2)8(9,10)11/h3-4,7H,5H2,1-2H3
InChIKeyHYFXKYAQTASCCF-UHFFFAOYSA-N
XLogP1.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole?
The IUPAC name of 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole (CID 131995053) is 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole.
What is the SMILES notation for 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole?
The canonical SMILES for 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole is COCC(n1cc(C)cn1)C(F)(F)F.
What is the InChIKey of 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole?
The InChIKey is HYFXKYAQTASCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c1-6-3-12-13(4-6)7(5-14-2)8(9,10)11/h3-4,7H,5H2,1-2H3.
What are the key properties of 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole?
4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole has a molecular weight of 208.18 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,1,1-trifluoro-3-methoxypropan-2-yl)pyrazole is sourced from PubChem (CID 131995053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).