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

C11H8F4N2O — CID 66021501

IUPAC2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C11H8F4N2O/c1-6-9(11(13,14)15)16-17(10(6)18)8-4-2-3-7(12)5-8/h2-5,16H,1H3
InChIKeyXQQIPSRSRXVDMG-UHFFFAOYSA-N
MW260.19 g/mol
LogP2.63
Rot. Bonds1

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

2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 66021501) has the molecular formula C11H8F4N2O and a molecular weight of 260.19 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID66021501
Molecular FormulaC11H8F4N2O
Molecular Weight260.19 g/mol
Exact Mass260.06
IUPAC Name2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCc1c(C(F)(F)F)[nH]n(-c2cccc(F)c2)c1=O
InChIInChI=1S/C11H8F4N2O/c1-6-9(11(13,14)15)16-17(10(6)18)8-4-2-3-7(12)5-8/h2-5,16H,1H3
InChIKeyXQQIPSRSRXVDMG-UHFFFAOYSA-N
XLogP2.63
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 66021501) is 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cc1c(C(F)(F)F)[nH]n(-c2cccc(F)c2)c1=O.
What is the InChIKey of 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is XQQIPSRSRXVDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4N2O/c1-6-9(11(13,14)15)16-17(10(6)18)8-4-2-3-7(12)5-8/h2-5,16H,1H3.
What are the key properties of 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 260.19 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 66021501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).