(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C24H13Br2F5N2O2 — CID 126044995

IUPAC(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H13Br2F5N2O2/c1-11-16(24(34)33(32-11)23-21(30)19(28)18(27)20(29)22(23)31)9-13-8-15(26)6-7-17(13)35-10-12-2-4-14(25)5-3-12/h2-9H,10H2,1H3/b16-9+
InChIKeyPIBPGEZRIGTIOB-CXUHLZMHSA-N
MW616.18 g/mol
LogP7.29
Rot. Bonds5

About (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126044995) has the molecular formula C24H13Br2F5N2O2 and a molecular weight of 616.18 g/mol. Its IUPAC name is (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
PubChem CID126044995
Molecular FormulaC24H13Br2F5N2O2
Molecular Weight616.18 g/mol
Exact Mass613.93
IUPAC Name(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
SMILESCC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H13Br2F5N2O2/c1-11-16(24(34)33(32-11)23-21(30)19(28)18(27)20(29)22(23)31)9-13-8-15(26)6-7-17(13)35-10-12-2-4-14(25)5-3-12/h2-9H,10H2,1H3/b16-9+
InChIKeyPIBPGEZRIGTIOB-CXUHLZMHSA-N
XLogP7.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 57.29
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)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)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

(4Z)-4-[[2-[(4-bromophenyl)methoxy]-5-iodo-3-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126045164
ethyl 2-[4-bromo-2-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
CID 126038173
(4E)-4-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126050103
(4E)-4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126040928
(4E)-4-[(4-bromophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 124542667
3-[4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71833380
(4Z)-4-[[4-(diethylamino)-2-phenylmethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126038969
(4E)-4-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126056306
(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126035985
(4Z)-4-[(3-methoxy-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126045807
(4Z)-4-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126048285
(4E)-4-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126037604

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The IUPAC name of (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126044995) is (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.
What is the SMILES notation for (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The canonical SMILES for (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
The InChIKey is PIBPGEZRIGTIOB-CXUHLZMHSA-N. The full InChI is InChI=1S/C24H13Br2F5N2O2/c1-11-16(24(34)33(32-11)23-21(30)19(28)18(27)20(29)22(23)31)9-13-8-15(26)6-7-17(13)35-10-12-2-4-14(25)5-3-12/h2-9H,10H2,1H3/b16-9+.
What are the key properties of (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?
(4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 616.18 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126044995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).