4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one

C22H15F7N4O — CID 146569167

IUPAC4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C22H15F7N4O/c23-15-8-1-12(2-9-15)3-10-16-19(13-4-6-14(7-5-13)21(24,25)26)32-33(20(16)34)18-11-17(30-31-18)22(27,28)29/h1-2,4-9,11,32H,3,10H2,(H,30,31)
InChIKeyBVCLPMLGAJFEPC-UHFFFAOYSA-N
MW484.38 g/mol
LogP5.52
Rot. Bonds5

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

4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (PubChem CID 146569167) has the molecular formula C22H15F7N4O and a molecular weight of 484.38 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
PubChem CID146569167
Molecular FormulaC22H15F7N4O
Molecular Weight484.38 g/mol
Exact Mass484.11
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one
SMILESO=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C22H15F7N4O/c23-15-8-1-12(2-9-15)3-10-16-19(13-4-6-14(7-5-13)21(24,25)26)32-33(20(16)34)18-11-17(30-31-18)22(27,28)29/h1-2,4-9,11,32H,3,10H2,(H,30,31)
InChIKeyBVCLPMLGAJFEPC-UHFFFAOYSA-N
XLogP5.52
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.38
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one (CID 146569167) is 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
The InChIKey is BVCLPMLGAJFEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F7N4O/c23-15-8-1-12(2-9-15)3-10-16-19(13-4-6-14(7-5-13)21(24,25)26)32-33(20(16)34)18-11-17(30-31-18)22(27,28)29/h1-2,4-9,11,32H,3,10H2,(H,30,31).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one?
4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one has a molecular weight of 484.38 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 146569167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).