5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C11H9F3N2O — CID 18756446

IUPAC5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14/h2-6,15H,1H3
InChIKeyRYHOBWJBGIQHBX-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.49
Rot. Bonds1

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

5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 18756446) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID18756446
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14/h2-6,15H,1H3
InChIKeyRYHOBWJBGIQHBX-UHFFFAOYSA-N
XLogP2.49
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 18756446) is 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is RYHOBWJBGIQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-7-6-10(17)16(15-7)9-4-2-8(3-5-9)11(12,13)14/h2-6,15H,1H3.
What are the key properties of 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 242.20 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 18756446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).