methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate

C29H25F4N3O4S — CID 134564317

About methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate

methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate (PubChem CID 134564317) has the molecular formula C29H25F4N3O4S and a molecular weight of 587.60 g/mol. Its IUPAC name is methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
• PubChem CID: 134564317
• Molecular Formula: C29H25F4N3O4S
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.15
• IUPAC Name: methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate
• SMILES: COC(=O)c1c(-c2cccc(F)c2)c(C)nn1-c1nc(-c2ccc(C(F)(F)F)cc2)c(/C=C/C(=O)OC(C)(C)C)s1
• InChI: InChI=1S/C29H25F4N3O4S/c1-16-23(18-7-6-8-20(30)15-18)25(26(38)39-5)36(35-16)27-34-24(17-9-11-19(12-10-17)29(31,32)33)21(41-27)13-14-22(37)40-28(2,3)4/h6-15H,1-5H3/b14-13+
• InChIKey: JBCGOVLRTBXHBN-BUHFOSPRSA-N
• XLogP: 7.27
• TPSA: 83.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate?

The IUPAC name of methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate (CID 134564317) is methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate.

What is the SMILES notation for methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate?

The canonical SMILES for methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate is COC(=O)c1c(-c2cccc(F)c2)c(C)nn1-c1nc(-c2ccc(C(F)(F)F)cc2)c(/C=C/C(=O)OC(C)(C)C)s1.

What is the InChIKey of methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate?

The InChIKey is JBCGOVLRTBXHBN-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H25F4N3O4S/c1-16-23(18-7-6-8-20(30)15-18)25(26(38)39-5)36(35-16)27-34-24(17-9-11-19(12-10-17)29(31,32)33)21(41-27)13-14-22(37)40-28(2,3)4/h6-15H,1-5H3/b14-13+.

What are the key properties of methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate?

methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate has a molecular weight of 587.60 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(3-fluorophenyl)-3-methyl-1-[5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pyrazole-5-carboxylate is sourced from PubChem (CID 134564317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).