2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one

C9H11F3N2O2 — CID 170286833

IUPAC2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one
SMILESCC(C)C(=O)c1cc(OC(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5(2)8(15)6-4-7(13-14(6)3)16-9(10,11)12/h4-5H,1-3H3
InChIKeyLJHRKJMTIKYXBH-UHFFFAOYSA-N
MW236.19 g/mol
LogP2.16
Rot. Bonds3

About 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one

2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one (PubChem CID 170286833) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one
PubChem CID170286833
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one
SMILESCC(C)C(=O)c1cc(OC(F)(F)F)nn1C
InChIInChI=1S/C9H11F3N2O2/c1-5(2)8(15)6-4-7(13-14(6)3)16-9(10,11)12/h4-5H,1-3H3
InChIKeyLJHRKJMTIKYXBH-UHFFFAOYSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one (CID 170286833) is 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one is CC(C)C(=O)c1cc(OC(F)(F)F)nn1C.
What is the InChIKey of 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one?
The InChIKey is LJHRKJMTIKYXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(2)8(15)6-4-7(13-14(6)3)16-9(10,11)12/h4-5H,1-3H3.
What are the key properties of 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one?
2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one has a molecular weight of 236.19 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]propan-1-one is sourced from PubChem (CID 170286833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).