[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate

C24H31N3O2 — CID 76662629

IUPAC[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
SMILES[C-]#[N+]C(=C(OC(=O)C(C)(C)C)c1c(C)c(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N3O2/c1-15-16(2)26-27(10)20(15)21(29-22(28)24(6,7)8)19(25-9)17-11-13-18(14-12-17)23(3,4)5/h11-14H,1-8,10H3
InChIKeyYFIGUOYACHSKLE-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.67
Rot. Bonds3

About [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate

[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate (PubChem CID 76662629) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
PubChem CID76662629
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate
SMILES[C-]#[N+]C(=C(OC(=O)C(C)(C)C)c1c(C)c(C)nn1C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31N3O2/c1-15-16(2)26-27(10)20(15)21(29-22(28)24(6,7)8)19(25-9)17-11-13-18(14-12-17)23(3,4)5/h11-14H,1-8,10H3
InChIKeyYFIGUOYACHSKLE-UHFFFAOYSA-N
XLogP5.67
TPSA48.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate (CID 76662629) is [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate is [C-]#[N+]C(=C(OC(=O)C(C)(C)C)c1c(C)c(C)nn1C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is YFIGUOYACHSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-15-16(2)26-27(10)20(15)21(29-22(28)24(6,7)8)19(25-9)17-11-13-18(14-12-17)23(3,4)5/h11-14H,1-8,10H3.
What are the key properties of [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate?
[2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 393.53 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylphenyl)-2-isocyano-1-(2,4,5-trimethylpyrazol-3-yl)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 76662629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).