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

C10H7F3N2O — CID 892717

IUPAC2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
InChIKeyPSQCMVQGPMFFCX-UHFFFAOYSA-N
MW228.17 g/mol
LogP2.18
Rot. Bonds1

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

2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 892717) has the molecular formula C10H7F3N2O and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID892717
Molecular FormulaC10H7F3N2O
Molecular Weight228.17 g/mol
Exact Mass228.05
IUPAC Name2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1-c1ccccc1
InChIInChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H
InChIKeyPSQCMVQGPMFFCX-UHFFFAOYSA-N
XLogP2.18
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 892717) is 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is PSQCMVQGPMFFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O/c11-10(12,13)8-6-9(16)15(14-8)7-4-2-1-3-5-7/h1-6,14H.
What are the key properties of 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 228.17 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 892717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).