5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

C12H8F6N2O — CID 10662705

IUPAC5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)7-3-1-6(2-4-7)5-8-9(12(16,17)18)19-20-10(8)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyJFZKNOVMFDSEFJ-UHFFFAOYSA-N
MW310.20 g/mol
LogP3.33
Rot. Bonds2

About 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one

5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 10662705) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID10662705
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC Name5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H8F6N2O/c13-11(14,15)7-3-1-6(2-4-7)5-8-9(12(16,17)18)19-20-10(8)21/h1-4H,5H2,(H2,19,20,21)
InChIKeyJFZKNOVMFDSEFJ-UHFFFAOYSA-N
XLogP3.33
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one (CID 10662705) is 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(C(F)(F)F)c1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is JFZKNOVMFDSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c13-11(14,15)7-3-1-6(2-4-7)5-8-9(12(16,17)18)19-20-10(8)21/h1-4H,5H2,(H2,19,20,21).
What are the key properties of 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one?
5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 310.20 g/mol, XLogP of 3.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10662705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).