2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C22H18F6N4O2 — CID 118542015

IUPAC2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O.Cn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O
InChIInChI=1S/2C11H9F3N2O/c2*1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2*2-6,15H,1H3
InChIKeyCAFPPDFRYPOTPB-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.80
Rot. Bonds2

About 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 118542015) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID118542015
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O.Cn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O
InChIInChI=1S/2C11H9F3N2O/c2*1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2*2-6,15H,1H3
InChIKeyCAFPPDFRYPOTPB-UHFFFAOYSA-N
XLogP4.80
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 118542015) is 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O.Cn1[nH]c(-c2cccc(C(F)(F)F)c2)cc1=O.
What is the InChIKey of 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is CAFPPDFRYPOTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9F3N2O/c2*1-16-10(17)6-9(15-16)7-3-2-4-8(5-7)11(12,13)14/h2*2-6,15H,1H3.
What are the key properties of 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 484.40 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 118542015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).