[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate

C24H31N3O3 — CID 155243213

IUPAC[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
SMILESCCCC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C
InChIInChI=1S/C24H31N3O3/c1-7-8-21(28)29-15-30-23(20-13-16(2)26-27(20)6)22(19-14-25-19)17-9-11-18(12-10-17)24(3,4)5/h9-14,19H,7-8,15H2,1-6H3/b23-22+
InChIKeyVVNKSZRNWCKCPJ-GHVJWSGMSA-N
MW409.53 g/mol
LogP4.66
Rot. Bonds8

About [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate (PubChem CID 155243213) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate.

Molecular Properties

Compound Name[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
PubChem CID155243213
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
SMILESCCCC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C
InChIInChI=1S/C24H31N3O3/c1-7-8-21(28)29-15-30-23(20-13-16(2)26-27(20)6)22(19-14-25-19)17-9-11-18(12-10-17)24(3,4)5/h9-14,19H,7-8,15H2,1-6H3/b23-22+
InChIKeyVVNKSZRNWCKCPJ-GHVJWSGMSA-N
XLogP4.66
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate?
The IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate (CID 155243213) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate.
What is the SMILES notation for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate?
The canonical SMILES for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate is CCCC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1cc(C)nn1C.
What is the InChIKey of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate?
The InChIKey is VVNKSZRNWCKCPJ-GHVJWSGMSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-7-8-21(28)29-15-30-23(20-13-16(2)26-27(20)6)22(19-14-25-19)17-9-11-18(12-10-17)24(3,4)5/h9-14,19H,7-8,15H2,1-6H3/b23-22+.
What are the key properties of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate?
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate has a molecular weight of 409.53 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate is sourced from PubChem (CID 155243213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).