ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate

C29H25F3N4O3 — CID 59726341

About ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate

ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 59726341) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
• PubChem CID: 59726341
• Molecular Formula: C29H25F3N4O3
• Molecular Weight: 534.54 g/mol
• Exact Mass: 534.19
• IUPAC Name: ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
• SMILES: CCOC(=O)Cn1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)cn1
• InChI: InChI=1S/C29H25F3N4O3/c1-4-39-27(37)17-35-15-23(14-34-35)20-6-5-7-21(11-20)26-12-25(29(30,31)32)24(13-33)28(38)36(26)16-22-9-8-18(2)10-19(22)3/h5-12,14-15H,4,16-17H2,1-3H3
• InChIKey: FRALJNJPRKMBGX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 89.91 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.54
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (CID 59726341) is ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1cc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)cn1.

What is the InChIKey of ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?

The InChIKey is FRALJNJPRKMBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-4-39-27(37)17-35-15-23(14-34-35)20-6-5-7-21(11-20)26-12-25(29(30,31)32)24(13-33)28(38)36(26)16-22-9-8-18(2)10-19(22)3/h5-12,14-15H,4,16-17H2,1-3H3.

What are the key properties of ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?

ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 534.54 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 59726341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).