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

C11H9F3N2O — CID 10083077

IUPAC2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2
InChIKeyAGECVHWNUIFTCE-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.24
Rot. Bonds2

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

2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 10083077) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID10083077
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESO=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1
InChIInChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2
InChIKeyAGECVHWNUIFTCE-UHFFFAOYSA-N
XLogP2.24
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 10083077) is 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one is O=c1cc(C(F)(F)F)[nH]n1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is AGECVHWNUIFTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c12-11(13,14)9-6-10(17)16(15-9)7-8-4-2-1-3-5-8/h1-6,15H,7H2.
What are the key properties of 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 242.20 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 10083077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).