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

C29H25F3N4O3 — CID 59726599

IUPACethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(-c3ccn(CC(=O)OCC)n3)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C29H25F3N4O3/c1-5-39-26(37)17-35-12-11-24(34-35)20-7-6-8-21(14-20)25-15-23(29(30,31)32)27(33-4)28(38)36(25)16-22-10-9-18(2)13-19(22)3/h6-15H,5,16-17H2,1-3H3
InChIKeyFIRNBHSAYCABRX-UHFFFAOYSA-N
MW534.54 g/mol
LogP6.18
Rot. Bonds7

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

ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (PubChem CID 59726599) has the molecular formula C29H25F3N4O3 and a molecular weight of 534.54 g/mol. Its IUPAC name is ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
PubChem CID59726599
Molecular FormulaC29H25F3N4O3
Molecular Weight534.54 g/mol
Exact Mass534.19
IUPAC Nameethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate
SMILES[C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(-c3ccn(CC(=O)OCC)n3)c2)n(Cc2ccc(C)cc2C)c1=O
InChIInChI=1S/C29H25F3N4O3/c1-5-39-26(37)17-35-12-11-24(34-35)20-7-6-8-21(14-20)25-15-23(29(30,31)32)27(33-4)28(38)36(25)16-22-10-9-18(2)13-19(22)3/h6-15H,5,16-17H2,1-3H3
InChIKeyFIRNBHSAYCABRX-UHFFFAOYSA-N
XLogP6.18
TPSA70.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate (CID 59726599) is ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is [C-]#[N+]c1c(C(F)(F)F)cc(-c2cccc(-c3ccn(CC(=O)OCC)n3)c2)n(Cc2ccc(C)cc2C)c1=O.
What is the InChIKey of ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
The InChIKey is FIRNBHSAYCABRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O3/c1-5-39-26(37)17-35-12-11-24(34-35)20-7-6-8-21(14-20)25-15-23(29(30,31)32)27(33-4)28(38)36(25)16-22-10-9-18(2)13-19(22)3/h6-15H,5,16-17H2,1-3H3.
What are the key properties of ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate?
ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate has a molecular weight of 534.54 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[1-[(2,4-dimethylphenyl)methyl]-5-isocyano-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenyl]pyrazol-1-yl]acetate is sourced from PubChem (CID 59726599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).