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

C24H30ClN3O3S — CID 155243499

IUPAC[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
SMILESCCSC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(Cl)c(C)nn1CC
InChIInChI=1S/C24H30ClN3O3S/c1-7-28-21(20(25)15(3)27-28)22(30-14-31-23(29)32-8-2)19(18-13-26-18)16-9-11-17(12-10-16)24(4,5)6/h9-13,18H,7-8,14H2,1-6H3/b22-19+
InChIKeyPRIGSXZMVWJDFK-ZBJSNUHESA-N
MW476.04 g/mol
LogP6.35
Rot. Bonds8

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

[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate (PubChem CID 155243499) has the molecular formula C24H30ClN3O3S and a molecular weight of 476.04 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 ethylsulfanylformate.

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 ethylsulfanylformate
PubChem CID155243499
Molecular FormulaC24H30ClN3O3S
Molecular Weight476.04 g/mol
Exact Mass475.17
IUPAC Name[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
SMILESCCSC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(Cl)c(C)nn1CC
InChIInChI=1S/C24H30ClN3O3S/c1-7-28-21(20(25)15(3)27-28)22(30-14-31-23(29)32-8-2)19(18-13-26-18)16-9-11-17(12-10-16)24(4,5)6/h9-13,18H,7-8,14H2,1-6H3/b22-19+
InChIKeyPRIGSXZMVWJDFK-ZBJSNUHESA-N
XLogP6.35
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.04
LogP ≤ 56.35
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'}, {'alert_name': 'thioester', '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 2-methylpropyl carbonate
CID 155243716
[(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
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl butanoate
CID 155243213
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-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(2,5-dimethylpyrazol-3-yl)ethenoxy]methyl 2-methylbutyl carbonate
CID 155243141
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl ethylsulfanylformate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-enyl carbonate;1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethyl prop-2-ynyl carbonate;methyl 2-[1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-cyanoethenoxy]ethoxycarbonylsulfanyl]acetate
CID 159796825
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
CID 155243512

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 ethylsulfanylformate?
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 ethylsulfanylformate (CID 155243499) is [(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate.
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 ethylsulfanylformate?
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 ethylsulfanylformate is CCSC(=O)OCO/C(=C(\c1ccc(C(C)(C)C)cc1)C1C=N1)c1c(Cl)c(C)nn1CC.
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 ethylsulfanylformate?
The InChIKey is PRIGSXZMVWJDFK-ZBJSNUHESA-N. The full InChI is InChI=1S/C24H30ClN3O3S/c1-7-28-21(20(25)15(3)27-28)22(30-14-31-23(29)32-8-2)19(18-13-26-18)16-9-11-17(12-10-16)24(4,5)6/h9-13,18H,7-8,14H2,1-6H3/b22-19+.
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 ethylsulfanylformate?
[(E)-2-(2H-azirin-2-yl)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate has a molecular weight of 476.04 g/mol, XLogP of 6.35, 8 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 ethylsulfanylformate is sourced from PubChem (CID 155243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).