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

C24H31Cl2N3O4 — CID 155243697

IUPAC[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OCCCl)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4/c1-7-29-21(20(26)16(2)28-29)22(32-15-33-23(30)31-13-12-25)19(14-27-6)17-8-10-18(11-9-17)24(3,4)5/h8-11,14H,7,12-13,15H2,1-6H3/b22-19-,27-14+
InChIKeyVBBIQVGBWUVHLB-CMSVCFAKSA-N
MW496.44 g/mol
LogP6.10
Rot. Bonds9

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

[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate (PubChem CID 155243697) has the molecular formula C24H31Cl2N3O4 and a molecular weight of 496.44 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 2-chloroethyl carbonate.

Molecular Properties

Compound Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
PubChem CID155243697
Molecular FormulaC24H31Cl2N3O4
Molecular Weight496.44 g/mol
Exact Mass495.17
IUPAC Name[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
SMILESCCn1nc(C)c(Cl)c1/C(OCOC(=O)OCCCl)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H31Cl2N3O4/c1-7-29-21(20(26)16(2)28-29)22(32-15-33-23(30)31-13-12-25)19(14-27-6)17-8-10-18(11-9-17)24(3,4)5/h8-11,14H,7,12-13,15H2,1-6H3/b22-19-,27-14+
InChIKeyVBBIQVGBWUVHLB-CMSVCFAKSA-N
XLogP6.10
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 methyl carbonate
CID 155243151
[(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 benzoate
CID 155243512
1-[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]ethyl 2-methoxyacetate
CID 155243255
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-fluoroacetate
CID 155243516
[(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 2-methylpropyl carbonate
CID 155243716
[(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-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)ethenoxy]methyl ethylsulfanylformate
CID 155243499
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-(2-ethyl-4,5-dimethylpyrazol-3-yl)ethenoxy]methyl pentyl carbonate
CID 155243304
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-cyanoethenoxy]methyl pentyl carbonate
CID 155243770

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 2-chloroethyl carbonate?
The IUPAC name of [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate (CID 155243697) is [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl 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 2-chloroethyl carbonate?
The canonical SMILES for [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate is CCn1nc(C)c(Cl)c1/C(OCOC(=O)OCCCl)=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 2-chloroethyl carbonate?
The InChIKey is VBBIQVGBWUVHLB-CMSVCFAKSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4/c1-7-29-21(20(26)16(2)28-29)22(32-15-33-23(30)31-13-12-25)19(14-27-6)17-8-10-18(11-9-17)24(3,4)5/h8-11,14H,7,12-13,15H2,1-6H3/b22-19-,27-14+.
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 2-chloroethyl carbonate?
[(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate has a molecular weight of 496.44 g/mol, XLogP of 6.10, 9 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 2-chloroethyl carbonate is sourced from PubChem (CID 155243697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).