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

C11H9F3N2O2 — CID 174404987

IUPAC4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1c[nH]n(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H9F3N2O2/c1-7-6-15-16(10(7)17)8-2-4-9(5-3-8)18-11(12,13)14/h2-6,15H,1H3
InChIKeySPPIFCYVZIWFQQ-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.37
Rot. Bonds2

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

4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (PubChem CID 174404987) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
PubChem CID174404987
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
SMILESCc1c[nH]n(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H9F3N2O2/c1-7-6-15-16(10(7)17)8-2-4-9(5-3-8)18-11(12,13)14/h2-6,15H,1H3
InChIKeySPPIFCYVZIWFQQ-UHFFFAOYSA-N
XLogP2.37
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one (CID 174404987) is 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is Cc1c[nH]n(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
The InChIKey is SPPIFCYVZIWFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-7-6-15-16(10(7)17)8-2-4-9(5-3-8)18-11(12,13)14/h2-6,15H,1H3.
What are the key properties of 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one?
4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one has a molecular weight of 258.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 174404987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).