tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate

C25H30N4O7S — CID 68709557

About tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate

tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate (PubChem CID 68709557) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate
• PubChem CID: 68709557
• Molecular Formula: C25H30N4O7S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.18
• IUPAC Name: tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate
• SMILES: CCS(=O)(=O)c1ccc(Oc2cc(OC(C)C(=O)OC(C)(C)C)cc(C(=O)Nc3ccn(C)n3)c2)cn1
• InChI: InChI=1S/C25H30N4O7S/c1-7-37(32,33)22-9-8-18(15-26-22)35-20-13-17(23(30)27-21-10-11-29(6)28-21)12-19(14-20)34-16(2)24(31)36-25(3,4)5/h8-16H,7H2,1-6H3,(H,27,28,30)
• InChIKey: ZUYANAAZRWNCNB-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 138.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate?

The IUPAC name of tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate (CID 68709557) is tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate.

What is the SMILES notation for tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate?

The canonical SMILES for tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate is CCS(=O)(=O)c1ccc(Oc2cc(OC(C)C(=O)OC(C)(C)C)cc(C(=O)Nc3ccn(C)n3)c2)cn1.

What is the InChIKey of tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate?

The InChIKey is ZUYANAAZRWNCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7S/c1-7-37(32,33)22-9-8-18(15-26-22)35-20-13-17(23(30)27-21-10-11-29(6)28-21)12-19(14-20)34-16(2)24(31)36-25(3,4)5/h8-16H,7H2,1-6H3,(H,27,28,30).

What are the key properties of tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate?

tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate has a molecular weight of 530.60 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate is sourced from PubChem (CID 68709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).