3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one

C11H6F6N2O — CID 114763706

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NN1
InChIInChI=1S/C11H6F6N2O/c12-10(13,14)6-1-5(8-4-9(20)19-18-8)2-7(3-6)11(15,16)17/h1-3H,4H2,(H,19,20)
InChIKeySDJFTTKZRZMBKG-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.95
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one

3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one (PubChem CID 114763706) has the molecular formula C11H6F6N2O and a molecular weight of 296.17 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one
PubChem CID114763706
Molecular FormulaC11H6F6N2O
Molecular Weight296.17 g/mol
Exact Mass296.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one
SMILESO=C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NN1
InChIInChI=1S/C11H6F6N2O/c12-10(13,14)6-1-5(8-4-9(20)19-18-8)2-7(3-6)11(15,16)17/h1-3H,4H2,(H,19,20)
InChIKeySDJFTTKZRZMBKG-UHFFFAOYSA-N
XLogP2.95
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one (CID 114763706) is 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one is O=C1CC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=NN1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one?
The InChIKey is SDJFTTKZRZMBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O/c12-10(13,14)6-1-5(8-4-9(20)19-18-8)2-7(3-6)11(15,16)17/h1-3H,4H2,(H,19,20).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one?
3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one has a molecular weight of 296.17 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 114763706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).