[(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

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 CID: 155243697
• Molecular Formula: C24H31Cl2N3O4
• Molecular Weight: 496.44 g/mol
• Exact Mass: 495.17
• IUPAC Name: [(E)-2-(4-tert-butylphenyl)-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyliminoprop-1-enoxy]methyl 2-chloroethyl carbonate
• SMILES: CCn1nc(C)c(Cl)c1/C(OCOC(=O)OCCCl)=C(\C=N\C)c1ccc(C(C)(C)C)cc1
• InChI: 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+
• InChIKey: VBBIQVGBWUVHLB-CMSVCFAKSA-N
• XLogP: 6.10
• TPSA: 74.94 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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'}

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).