1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one

C9H11F3N2O — CID 123803814

IUPAC1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one
SMILESCCc1[nH]nc(C(F)(F)F)c1CC(C)=O
InChIInChI=1S/C9H11F3N2O/c1-3-7-6(4-5(2)15)8(14-13-7)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyQVQZUEDJVPFBMH-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.12
Rot. Bonds3

About 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one

1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one (PubChem CID 123803814) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one
PubChem CID123803814
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one
SMILESCCc1[nH]nc(C(F)(F)F)c1CC(C)=O
InChIInChI=1S/C9H11F3N2O/c1-3-7-6(4-5(2)15)8(14-13-7)9(10,11)12/h3-4H2,1-2H3,(H,13,14)
InChIKeyQVQZUEDJVPFBMH-UHFFFAOYSA-N
XLogP2.12
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The IUPAC name of 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one (CID 123803814) is 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The canonical SMILES for 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one is CCc1[nH]nc(C(F)(F)F)c1CC(C)=O.
What is the InChIKey of 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
The InChIKey is QVQZUEDJVPFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-3-7-6(4-5(2)15)8(14-13-7)9(10,11)12/h3-4H2,1-2H3,(H,13,14).
What are the key properties of 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one?
1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one has a molecular weight of 220.19 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-one is sourced from PubChem (CID 123803814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).