5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

C12H12F3N3O — CID 63561648

IUPAC5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1C
InChIInChI=1S/C12H12F3N3O/c1-3-9-7(2)11(19)18(17-9)10-5-4-8(6-16-10)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyKKMQSNMFBNDBQK-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.85
Rot. Bonds2

About 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one

5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (PubChem CID 63561648) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
PubChem CID63561648
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1C
InChIInChI=1S/C12H12F3N3O/c1-3-9-7(2)11(19)18(17-9)10-5-4-8(6-16-10)12(13,14)15/h4-7H,3H2,1-2H3
InChIKeyKKMQSNMFBNDBQK-UHFFFAOYSA-N
XLogP2.85
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The IUPAC name of 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one (CID 63561648) is 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one.
What is the SMILES notation for 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The canonical SMILES for 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is CCC1=NN(c2ccc(C(F)(F)F)cn2)C(=O)C1C.
What is the InChIKey of 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
The InChIKey is KKMQSNMFBNDBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-3-9-7(2)11(19)18(17-9)10-5-4-8(6-16-10)12(13,14)15/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one?
5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyrazol-3-one is sourced from PubChem (CID 63561648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).