4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one

C11H6F6N2O — CID 79194732

IUPAC4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C11H6F6N2O/c1-4-9(11(15,16)17)18-19(10(4)20)5-2-6(12)8(14)7(13)3-5/h2-3,18H,1H3
InChIKeyGSMHVJZIKWQHPC-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.91
Rot. Bonds1

About 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one

4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one (PubChem CID 79194732) has the molecular formula C11H6F6N2O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
PubChem CID79194732
Molecular FormulaC11H6F6N2O
Molecular Weight296.17 g/mol
Exact Mass296.04
IUPAC Name4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C11H6F6N2O/c1-4-9(11(15,16)17)18-19(10(4)20)5-2-6(12)8(14)7(13)3-5/h2-3,18H,1H3
InChIKeyGSMHVJZIKWQHPC-UHFFFAOYSA-N
XLogP2.91
TPSA37.79 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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one (CID 79194732) is 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(-c2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one?
The InChIKey is GSMHVJZIKWQHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F6N2O/c1-4-9(11(15,16)17)18-19(10(4)20)5-2-6(12)8(14)7(13)3-5/h2-3,18H,1H3.
What are the key properties of 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one?
4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one has a molecular weight of 296.17 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-2-(3,4,5-trifluorophenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 79194732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).