(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

C24H19ClFN3O2S — CID 155567535

About (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155567535) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 155567535
• Molecular Formula: C24H19ClFN3O2S
• Molecular Weight: 467.95 g/mol
• Exact Mass: 467.09
• IUPAC Name: (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
• SMILES: Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Cl)c(C)cc2O)s1
• InChI: InChI=1S/C24H19ClFN3O2S/c1-13-10-22(31)19(11-20(13)25)21(30)9-4-16-12-29(18-7-5-17(26)6-8-18)28-23(16)24-14(2)27-15(3)32-24/h4-12,31H,1-3H3/b9-4+
• InChIKey: MBEVCVMKIFYHLW-RUDMXATFSA-N
• XLogP: 6.32
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.95
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155567535) is (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one is Cc1nc(C)c(-c2nn(-c3ccc(F)cc3)cc2/C=C/C(=O)c2cc(Cl)c(C)cc2O)s1.

What is the InChIKey of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

The InChIKey is MBEVCVMKIFYHLW-RUDMXATFSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c1-13-10-22(31)19(11-20(13)25)21(30)9-4-16-12-29(18-7-5-17(26)6-8-18)28-23(16)24-14(2)27-15(3)32-24/h4-12,31H,1-3H3/b9-4+.

What are the key properties of (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

(E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one has a molecular weight of 467.95 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(5-chloro-2-hydroxy-4-methylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155567535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).