[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate

C36H51N7O4 — CID 161391789

About [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate

[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate (PubChem CID 161391789) has the molecular formula C36H51N7O4 and a molecular weight of 645.85 g/mol. Its IUPAC name is [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate.

Molecular Properties

• Compound Name: [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate
• PubChem CID: 161391789
• Molecular Formula: C36H51N7O4
• Molecular Weight: 645.85 g/mol
• Exact Mass: 645.40
• IUPAC Name: [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate
• SMILES: CC(=O)Oc1c(C(C)(C)C)cc(Nc2ncn[nH]2)cc1C(C)(C)C.CC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)(C)C
• InChI: InChI=1S/C18H26N4O2.C18H25N3O2/c1-11(23)24-15-13(17(2,3)4)8-12(9-14(15)18(5,6)7)21-16-19-10-20-22-16;1-11(2)14-9-13(20-16-7-8-19-21-16)10-15(18(4,5)6)17(14)23-12(3)22/h8-10H,1-7H3,(H2,19,20,21,22);7-11H,1-6H3,(H2,19,20,21)
• InChIKey: VTBVUORLVCGMRA-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 146.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.85
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate?

The IUPAC name of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate (CID 161391789) is [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate.

What is the SMILES notation for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate?

The canonical SMILES for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate is CC(=O)Oc1c(C(C)(C)C)cc(Nc2ncn[nH]2)cc1C(C)(C)C.CC(=O)Oc1c(C(C)C)cc(Nc2ccn[nH]2)cc1C(C)(C)C.

What is the InChIKey of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate?

The InChIKey is VTBVUORLVCGMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2.C18H25N3O2/c1-11(23)24-15-13(17(2,3)4)8-12(9-14(15)18(5,6)7)21-16-19-10-20-22-16;1-11(2)14-9-13(20-16-7-8-19-21-16)10-15(18(4,5)6)17(14)23-12(3)22/h8-10H,1-7H3,(H2,19,20,21,22);7-11H,1-6H3,(H2,19,20,21).

What are the key properties of [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate?

[2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate has a molecular weight of 645.85 g/mol, XLogP of 8.57, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-6-propan-2-yl-4-(1H-pyrazol-5-ylamino)phenyl] acetate;[2,6-ditert-butyl-4-(1H-1,2,4-triazol-5-ylamino)phenyl] acetate is sourced from PubChem (CID 161391789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).