methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate

C19H14Cl2F2N2O2 — CID 11661519

About methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate

methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate (PubChem CID 11661519) has the molecular formula C19H14Cl2F2N2O2 and a molecular weight of 411.24 g/mol. Its IUPAC name is methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
• PubChem CID: 11661519
• Molecular Formula: C19H14Cl2F2N2O2
• Molecular Weight: 411.24 g/mol
• Exact Mass: 410.04
• IUPAC Name: methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12
• InChI: InChI=1S/C19H14Cl2F2N2O2/c1-27-18(26)7-6-16-14-5-3-11(19(22)23)8-17(14)25(24-16)10-12-2-4-13(20)9-15(12)21/h2-9,19H,10H2,1H3/b7-6+
• InChIKey: BODKTWGXVGEGKP-VOTSOKGWSA-N
• XLogP: 5.52
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.24
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate (CID 11661519) is methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate is COC(=O)/C=C/c1nn(Cc2ccc(Cl)cc2Cl)c2cc(C(F)F)ccc12.

What is the InChIKey of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?

The InChIKey is BODKTWGXVGEGKP-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H14Cl2F2N2O2/c1-27-18(26)7-6-16-14-5-3-11(19(22)23)8-17(14)25(24-16)10-12-2-4-13(20)9-15(12)21/h2-9,19H,10H2,1H3/b7-6+.

What are the key properties of methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate?

methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate has a molecular weight of 411.24 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[(2,4-dichlorophenyl)methyl]-6-(difluoromethyl)indazol-3-yl]prop-2-enoate is sourced from PubChem (CID 11661519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).