5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

C18H9F7N2O2 — CID 177064689

IUPAC5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H9F7N2O2/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22/h2-6,26H,1H3
InChIKeyBOASPQAFJYMXRM-UHFFFAOYSA-N
MW418.27 g/mol
LogP4.28
Rot. Bonds3

About 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one

5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (PubChem CID 177064689) has the molecular formula C18H9F7N2O2 and a molecular weight of 418.27 g/mol. Its IUPAC name is 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
PubChem CID177064689
Molecular FormulaC18H9F7N2O2
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Name5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H9F7N2O2/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22/h2-6,26H,1H3
InChIKeyBOASPQAFJYMXRM-UHFFFAOYSA-N
XLogP4.28
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.27
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The IUPAC name of 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one (CID 177064689) is 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The canonical SMILES for 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(F)cc(F)c2F)c(=O)c1C(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
The InChIKey is BOASPQAFJYMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F7N2O2/c1-7-12(16(28)8-4-2-3-5-9(8)18(23,24)25)17(29)27(26-7)15-13(21)10(19)6-11(20)14(15)22/h2-6,26H,1H3.
What are the key properties of 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one?
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one has a molecular weight of 418.27 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 177064689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).