(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

C25H21ClFN3O2S — CID 155510678

About (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one

(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (PubChem CID 155510678) has the molecular formula C25H21ClFN3O2S and a molecular weight of 481.98 g/mol. Its IUPAC name is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-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-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one
• PubChem CID: 155510678
• Molecular Formula: C25H21ClFN3O2S
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.10
• IUPAC Name: (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-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)c2c(O)cc(C)c(Cl)c2C)s1
• InChI: InChI=1S/C25H21ClFN3O2S/c1-13-11-21(32)22(14(2)23(13)26)20(31)10-5-17-12-30(19-8-6-18(27)7-9-19)29-24(17)25-15(3)28-16(4)33-25/h5-12,32H,1-4H3/b10-5+
• InChIKey: OGPCRJOAKUVQIC-BJMVGYQFSA-N
• XLogP: 6.62
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.62
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-chloro-6-hydroxy-2,4-dimethylphenyl)-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-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one (CID 155510678) is (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-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-chloro-6-hydroxy-2,4-dimethylphenyl)-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-chloro-6-hydroxy-2,4-dimethylphenyl)-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)c2c(O)cc(C)c(Cl)c2C)s1.

What is the InChIKey of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

The InChIKey is OGPCRJOAKUVQIC-BJMVGYQFSA-N. The full InChI is InChI=1S/C25H21ClFN3O2S/c1-13-11-21(32)22(14(2)23(13)26)20(31)10-5-17-12-30(19-8-6-18(27)7-9-19)29-24(17)25-15(3)28-16(4)33-25/h5-12,32H,1-4H3/b10-5+.

What are the key properties of (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-[3-(2,4-dimethyl-1,3-thiazol-5-yl)-1-(4-fluorophenyl)pyrazol-4-yl]prop-2-en-1-one?

(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-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 481.98 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-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 155510678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).