2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one

C18H15F3N2O — CID 22769116

IUPAC2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(-c3ccccc3)cc2=O)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O/c1-12-7-8-13(9-15(12)18(19,20)21)11-23-17(24)10-16(22-23)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3
InChIKeyBEWGHESXQKBEMD-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.22
Rot. Bonds3

About 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one

2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 22769116) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID22769116
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one
SMILESCc1ccc(Cn2[nH]c(-c3ccccc3)cc2=O)cc1C(F)(F)F
InChIInChI=1S/C18H15F3N2O/c1-12-7-8-13(9-15(12)18(19,20)21)11-23-17(24)10-16(22-23)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3
InChIKeyBEWGHESXQKBEMD-UHFFFAOYSA-N
XLogP4.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one (CID 22769116) is 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one is Cc1ccc(Cn2[nH]c(-c3ccccc3)cc2=O)cc1C(F)(F)F.
What is the InChIKey of 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is BEWGHESXQKBEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-12-7-8-13(9-15(12)18(19,20)21)11-23-17(24)10-16(22-23)14-5-3-2-4-6-14/h2-10,22H,11H2,1H3.
What are the key properties of 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one?
2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 332.33 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 22769116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).