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

C27H18F6N4O2 — CID 174965586

IUPAC4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1C(C(c2ccccc2)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C27H18F6N4O2/c28-26(29,30)22-20(24(38)36(34-22)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-23(27(31,32)33)35-37(25(21)39)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyCQLHZUAQZFEWRX-UHFFFAOYSA-N
MW544.46 g/mol
LogP5.93
Rot. Bonds5

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

4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (PubChem CID 174965586) has the molecular formula C27H18F6N4O2 and a molecular weight of 544.46 g/mol. Its IUPAC name is 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
PubChem CID174965586
Molecular FormulaC27H18F6N4O2
Molecular Weight544.46 g/mol
Exact Mass544.13
IUPAC Name4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one
SMILESO=C1C(C(c2ccccc2)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)C(C(F)(F)F)=NN1c1ccccc1
InChIInChI=1S/C27H18F6N4O2/c28-26(29,30)22-20(24(38)36(34-22)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-23(27(31,32)33)35-37(25(21)39)18-14-8-3-9-15-18/h1-15,19-21H
InChIKeyCQLHZUAQZFEWRX-UHFFFAOYSA-N
XLogP5.93
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.46
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one (CID 174965586) is 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is O=C1C(C(c2ccccc2)C2C(=O)N(c3ccccc3)N=C2C(F)(F)F)C(C(F)(F)F)=NN1c1ccccc1.
What is the InChIKey of 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
The InChIKey is CQLHZUAQZFEWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F6N4O2/c28-26(29,30)22-20(24(38)36(34-22)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)21-23(27(31,32)33)35-37(25(21)39)18-14-8-3-9-15-18/h1-15,19-21H.
What are the key properties of 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one?
4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one has a molecular weight of 544.46 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-1-phenyl-3-(trifluoromethyl)-4H-pyrazol-4-yl]-phenylmethyl]-2-phenyl-5-(trifluoromethyl)-4H-pyrazol-3-one is sourced from PubChem (CID 174965586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).