1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate

C33H47N3O4 — CID 163532750

About 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate

1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate (PubChem CID 163532750) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate.

Molecular Properties

• Compound Name: 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate
• PubChem CID: 163532750
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate
• SMILES: [H]/N=C/C(=C(/OC(C)OC(=O)OCCC(C)C)c1c(C2(C3CC3)CCC2)c(C)nn1C)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C33H47N3O4/c1-21(2)16-19-38-31(37)40-23(4)39-30(27(20-34)24-10-12-25(13-11-24)32(5,6)7)29-28(22(3)35-36(29)8)33(17-9-18-33)26-14-15-26/h10-13,20-21,23,26,34H,9,14-19H2,1-8H3/b30-27-,34-20+
• InChIKey: DUJVRAQEQOTTQW-AMYKJHSNSA-N
• XLogP: 7.94
• TPSA: 86.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate?

The IUPAC name of 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate (CID 163532750) is 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate.

What is the SMILES notation for 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate?

The canonical SMILES for 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate is [H]/N=C/C(=C(/OC(C)OC(=O)OCCC(C)C)c1c(C2(C3CC3)CCC2)c(C)nn1C)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate?

The InChIKey is DUJVRAQEQOTTQW-AMYKJHSNSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-21(2)16-19-38-31(37)40-23(4)39-30(27(20-34)24-10-12-25(13-11-24)32(5,6)7)29-28(22(3)35-36(29)8)33(17-9-18-33)26-14-15-26/h10-13,20-21,23,26,34H,9,14-19H2,1-8H3/b30-27-,34-20+.

What are the key properties of 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate?

1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate has a molecular weight of 549.76 g/mol, XLogP of 7.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-(4-tert-butylphenyl)-1-[4-(1-cyclopropylcyclobutyl)-1,3-dimethylpyrazol-5-yl]-3-iminoprop-1-enoxy]ethyl 3-methylbutyl carbonate is sourced from PubChem (CID 163532750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).