4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C20H6F14N2O2 — CID 177064538

IUPAC4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H6F14N2O2/c1-4-8(16(37)5-2-6(18(26,27)28)10(21)7(3-5)19(29,30)31)17(38)36(35-4)15-13(24)11(22)9(20(32,33)34)12(23)14(15)25/h2-3,35H,1H3
InChIKeyXRZWORHKCCHEKF-UHFFFAOYSA-N
MW572.25 g/mol
LogP6.46
Rot. Bonds3

About 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 177064538) has the molecular formula C20H6F14N2O2 and a molecular weight of 572.25 g/mol. Its IUPAC name is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID177064538
Molecular FormulaC20H6F14N2O2
Molecular Weight572.25 g/mol
Exact Mass572.02
IUPAC Name4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H6F14N2O2/c1-4-8(16(37)5-2-6(18(26,27)28)10(21)7(3-5)19(29,30)31)17(38)36(35-4)15-13(24)11(22)9(20(32,33)34)12(23)14(15)25/h2-3,35H,1H3
InChIKeyXRZWORHKCCHEKF-UHFFFAOYSA-N
XLogP6.46
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.25
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-(2,3,5,6-tetrafluorophenyl)-1H-pyrazol-3-one
CID 177064553
4-[3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,4,6-trifluoro-3,5-bis(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 177064793
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]-1H-pyrazol-3-one
CID 177064677
4-(2,6-difluoropyridine-4-carbonyl)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazol-3-one
CID 177064880
5-methyl-2-(2,3,5,6-tetrafluorophenyl)-4-[2-(trifluoromethyl)benzoyl]-1H-pyrazol-3-one
CID 177064689
5-methyl-4-(3,4,5-trifluorobenzoyl)-2-[2,3,6-trifluoro-5-(trifluoromethyl)pyridin-1-ium-1-yl]-1H-pyrazol-3-one
CID 177064802
4-[(2,5-dimethylindol-3-ylidene)methyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 126040999
4-[3,5-bis(trifluoromethyl)benzoyl]-2-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 170785977
copper;(2,6-difluoro-4-pyridinyl)-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
CID 177209955
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
[2,6-bis(trifluoromethyl)-4-pyridinyl]-[5-hydroxy-3-methyl-1-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone;copper
CID 177209943
2-[3,5-bis(trifluoromethyl)phenyl]-5-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064549

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 177064538) is 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C(=O)c1cc(C(F)(F)F)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is XRZWORHKCCHEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F14N2O2/c1-4-8(16(37)5-2-6(18(26,27)28)10(21)7(3-5)19(29,30)31)17(38)36(35-4)15-13(24)11(22)9(20(32,33)34)12(23)14(15)25/h2-3,35H,1H3.
What are the key properties of 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 572.25 g/mol, XLogP of 6.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3,5-bis(trifluoromethyl)benzoyl]-5-methyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 177064538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).