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

C23H16Cl2FN3O2S — CID 155547996

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

(E)-1-(3,5-dichloro-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155547996) has the molecular formula C23H16Cl2FN3O2S and a molecular weight of 488.37 g/mol. Its IUPAC name is (E)-1-(3,5-dichloro-2-hydroxyphenyl)-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-(3,5-dichloro-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 155547996
• Molecular Formula: C23H16Cl2FN3O2S
• Molecular Weight: 488.37 g/mol
• Exact Mass: 487.03
• IUPAC Name: (E)-1-(3,5-dichloro-2-hydroxyphenyl)-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)cc(Cl)c2O)s1
• InChI: InChI=1S/C23H16Cl2FN3O2S/c1-12-23(32-13(2)27-12)21-14(11-29(28-21)17-6-4-16(26)5-7-17)3-8-20(30)18-9-15(24)10-19(25)22(18)31/h3-11,31H,1-2H3/b8-3+
• InChIKey: CQEDIFNPIRILBG-FPYGCLRLSA-N
• XLogP: 6.66
• 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	488.37
LogP ≤ 5	6.66
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-(3,5-dichloro-2-hydroxyphenyl)-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-(3,5-dichloro-2-hydroxyphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155547996) is (E)-1-(3,5-dichloro-2-hydroxyphenyl)-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-(3,5-dichloro-2-hydroxyphenyl)-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-(3,5-dichloro-2-hydroxyphenyl)-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)cc(Cl)c2O)s1.

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

The InChIKey is CQEDIFNPIRILBG-FPYGCLRLSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O2S/c1-12-23(32-13(2)27-12)21-14(11-29(28-21)17-6-4-16(26)5-7-17)3-8-20(30)18-9-15(24)10-19(25)22(18)31/h3-11,31H,1-2H3/b8-3+.

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

(E)-1-(3,5-dichloro-2-hydroxyphenyl)-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 488.37 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3,5-dichloro-2-hydroxyphenyl)-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 155547996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).