[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate

C23H30ClN3O4 — CID 155243151

IUPAC[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OC)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30ClN3O4/c1-8-27-20(19(24)15(2)26-27)21(30-14-31-22(28)29-7)18(13-25-6)16-9-11-17(12-10-16)23(3,4)5/h9-13H,8,14H2,1-7H3/b21-18-,25-13+
InChIKeyZAGRBXVPYGFKEX-OAHJQXAPSA-N
MW447.96 g/mol
LogP5.49
Rot. Bonds7

About [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate (PubChem CID 155243151) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
PubChem CID155243151
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OC)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30ClN3O4/c1-8-27-20(19(24)15(2)26-27)21(30-14-31-22(28)29-7)18(13-25-6)16-9-11-17(12-10-16)23(3,4)5/h9-13H,8,14H2,1-7H3/b21-18-,25-13+
InChIKeyZAGRBXVPYGFKEX-OAHJQXAPSA-N
XLogP5.49
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.96
LogP ≤ 55.49
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': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[(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-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-methyliminoprop-1-enoxy]methyl 2-methylpropyl carbonate
CID 155243308
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
CID 155243255
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl benzoate
CID 155243512
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
CID 155243516
[(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)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243700
[(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-(4-tert-butylphenyl)-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)-3-iminoprop-1-enoxy]methyl 3-methylbutyl carbonate
CID 155243383
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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate (CID 155243151) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate.
What is the SMILES notation for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate is CCn1nc(C)c(Cl)c1/C(OCOC(=O)OC)=C(\C=N\C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate?
The InChIKey is ZAGRBXVPYGFKEX-OAHJQXAPSA-N. The full InChI is InChI=1S/C23H30ClN3O4/c1-8-27-20(19(24)15(2)26-27)21(30-14-31-22(28)29-7)18(13-25-6)16-9-11-17(12-10-16)23(3,4)5/h9-13H,8,14H2,1-7H3/b21-18-,25-13+.
What are the key properties of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate has a molecular weight of 447.96 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl methyl carbonate is sourced from PubChem (CID 155243151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).