[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate

C26H34ClN3O4 — CID 155243716

IUPAC[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OCC(C)C)=C(/c1ccc(C(C)(C)C)cc1)C1C=N1
InChIInChI=1S/C26H34ClN3O4/c1-8-30-23(22(27)17(4)29-30)24(33-15-34-25(31)32-14-16(2)3)21(20-13-28-20)18-9-11-19(12-10-18)26(5,6)7/h9-13,16,20H,8,14-15H2,1-7H3/b24-21+
InChIKeyAHWPZPDRYORHDS-DARPEHSRSA-N
MW488.03 g/mol
LogP6.27
Rot. Bonds9

About [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate (PubChem CID 155243716) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate
PubChem CID155243716
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OCC(C)C)=C(/c1ccc(C(C)(C)C)cc1)C1C=N1
InChIInChI=1S/C26H34ClN3O4/c1-8-30-23(22(27)17(4)29-30)24(33-15-34-25(31)32-14-16(2)3)21(20-13-28-20)18-9-11-19(12-10-18)26(5,6)7/h9-13,16,20H,8,14-15H2,1-7H3/b24-21+
InChIKeyAHWPZPDRYORHDS-DARPEHSRSA-N
XLogP6.27
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.03
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
CID 155243499
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate
CID 155243141
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate
CID 155243308
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
CID 155243151
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-methoxyethyl carbonate
CID 155243498
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
CID 155243697
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243700
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,4,5-trimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 155243161
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl acetate
CID 155630944
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl cyclopropanecarboxylate
CID 155243145
[(E)-2-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate
CID 155243383
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
CID 155243213

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate?
The IUPAC name of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate (CID 155243716) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate?
The canonical SMILES for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate is CCn1nc(C)c(Cl)c1/C(OCOC(=O)OCC(C)C)=C(/c1ccc(C(C)(C)C)cc1)C1C=N1.
What is the InChIKey of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate?
The InChIKey is AHWPZPDRYORHDS-DARPEHSRSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-8-30-23(22(27)17(4)29-30)24(33-15-34-25(31)32-14-16(2)3)21(20-13-28-20)18-9-11-19(12-10-18)26(5,6)7/h9-13,16,20H,8,14-15H2,1-7H3/b24-21+.
What are the key properties of [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate?
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate has a molecular weight of 488.03 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl 2-methylpropyl carbonate is sourced from PubChem (CID 155243716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).