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

C29H25F3N4O3 — CID 71100958

IUPACethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)n1
InChIInChI=1S/C29H25F3N4O3/c1-4-39-27(37)17-35-11-10-25(34-35)20-6-5-7-21(13-20)26-14-24(29(30,31)32)23(15-33)28(38)36(26)16-22-9-8-18(2)12-19(22)3/h5-14H,4,16-17H2,1-3H3
InChIKeyFWKVJZLTTMMRJV-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.50
Rot. Bonds7

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

ethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 71100958) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is ethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
PubChem CID71100958
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Nameethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)n1
InChIInChI=1S/C29H25F3N4O3/c1-4-39-27(37)17-35-11-10-25(34-35)20-6-5-7-21(13-20)26-14-24(29(30,31)32)23(15-33)28(38)36(26)16-22-9-8-18(2)12-19(22)3/h5-14H,4,16-17H2,1-3H3
InChIKeyFWKVJZLTTMMRJV-UHFFFAOYSA-N
XLogP5.50
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[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-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (CID 71100958) is ethyl 2-[3-[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-[3-[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-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is CCOC(=O)Cn1ccc(-c2cccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)c2)n1.
What is the InChIKey of ethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is FWKVJZLTTMMRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-4-39-27(37)17-35-11-10-25(34-35)20-6-5-7-21(13-20)26-14-24(29(30,31)32)23(15-33)28(38)36(26)16-22-9-8-18(2)12-19(22)3/h5-14H,4,16-17H2,1-3H3.
What are the key properties of ethyl 2-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[3-[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-[3-[3-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 71100958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).