(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one

C15H7F5N2OS — CID 126040978

IUPAC(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H7F5N2OS/c1-6-8(5-7-3-2-4-24-7)15(23)22(21-6)14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3/b8-5+
InChIKeyHLPPHQWUAUNUPU-VMPITWQZSA-N
MW358.29 g/mol
LogP4.25
Rot. Bonds2

About (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one

(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one (PubChem CID 126040978) has the molecular formula C15H7F5N2OS and a molecular weight of 358.29 g/mol. Its IUPAC name is (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
PubChem CID126040978
Molecular FormulaC15H7F5N2OS
Molecular Weight358.29 g/mol
Exact Mass358.02
IUPAC Name(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C15H7F5N2OS/c1-6-8(5-7-3-2-4-24-7)15(23)22(21-6)14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3/b8-5+
InChIKeyHLPPHQWUAUNUPU-VMPITWQZSA-N
XLogP4.25
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)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

azane;5-methyl-2-phenyl-4-(thiophen-2-ylmethylidene)pyrazol-3-one
CID 70272256
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
4-[(4Z)-3-methyl-5-oxo-4-(thiophen-2-ylmethylidene)pyrazol-1-yl]benzenesulfonic acid
CID 18339045
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one
CID 126045197
(4E)-4-[(3-bromo-4-hydroxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174152
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174104
3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
CID 705406
(4Z)-4-[(4-hydroxy-3,5-dinitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 137174153
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604
(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044539
(4E)-4-[(2,4-diethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044161

Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The IUPAC name of (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one (CID 126040978) is (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cccs1.
What is the InChIKey of (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
The InChIKey is HLPPHQWUAUNUPU-VMPITWQZSA-N. The full InChI is InChI=1S/C15H7F5N2OS/c1-6-8(5-7-3-2-4-24-7)15(23)22(21-6)14-12(19)10(17)9(16)11(18)13(14)20/h2-5H,1H3/b8-5+.
What are the key properties of (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one?
(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one has a molecular weight of 358.29 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-(thiophen-2-ylmethylidene)pyrazol-3-one is sourced from PubChem (CID 126040978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).