methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate

C26H22Cl2N8O5 — CID 123715157

About methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate

methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate (PubChem CID 123715157) has the molecular formula C26H22Cl2N8O5 and a molecular weight of 597.42 g/mol. Its IUPAC name is methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate
• PubChem CID: 123715157
• Molecular Formula: C26H22Cl2N8O5
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.11
• IUPAC Name: methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate
• SMILES: COC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)nnc1Cl
• InChI: InChI=1S/C26H22Cl2N8O5/c1-40-24(38)13-21(31-23(37)10-5-16-11-17(27)6-9-22(16)36-14-29-34-35-36)19-12-20(32-33-25(19)28)15-3-7-18(8-4-15)30-26(39)41-2/h3-12,14,21H,13H2,1-2H3,(H,30,39)(H,31,37)
• InChIKey: SZRBEPLJFQKWIV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 163.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?

The IUPAC name of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate (CID 123715157) is methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate.

What is the SMILES notation for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?

The canonical SMILES for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate is COC(=O)CC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1cc(-c2ccc(NC(=O)OC)cc2)nnc1Cl.

What is the InChIKey of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?

The InChIKey is SZRBEPLJFQKWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N8O5/c1-40-24(38)13-21(31-23(37)10-5-16-11-17(27)6-9-22(16)36-14-29-34-35-36)19-12-20(32-33-25(19)28)15-3-7-18(8-4-15)30-26(39)41-2/h3-12,14,21H,13H2,1-2H3,(H,30,39)(H,31,37).

What are the key properties of methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate?

methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate has a molecular weight of 597.42 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-chloro-6-[4-(methoxycarbonylamino)phenyl]pyridazin-4-yl]-3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]propanoate is sourced from PubChem (CID 123715157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).