methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

C18H14Cl2F6N4O2 — CID 87286939

About methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate

methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 87286939) has the molecular formula C18H14Cl2F6N4O2 and a molecular weight of 503.23 g/mol. Its IUPAC name is methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• PubChem CID: 87286939
• Molecular Formula: C18H14Cl2F6N4O2
• Molecular Weight: 503.23 g/mol
• Exact Mass: 502.04
• IUPAC Name: methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate
• SMILES: C=C(C(=O)OC)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1/N=C/N(C)C
• InChI: InChI=1S/C18H14Cl2F6N4O2/c1-8(16(31)32-4)12-14(18(24,25)26)28-30(15(12)27-7-29(2)3)13-10(19)5-9(6-11(13)20)17(21,22)23/h5-7H,1H2,2-4H3/b27-7+
• InChIKey: DREHSLORNLCBLI-OAHLVZFQSA-N
• XLogP: 5.62
• TPSA: 59.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.23
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?

The IUPAC name of methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate (CID 87286939) is methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?

The canonical SMILES for methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is C=C(C(=O)OC)c1c(C(F)(F)F)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1/N=C/N(C)C.

What is the InChIKey of methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?

The InChIKey is DREHSLORNLCBLI-OAHLVZFQSA-N. The full InChI is InChI=1S/C18H14Cl2F6N4O2/c1-8(16(31)32-4)12-14(18(24,25)26)28-30(15(12)27-7-29(2)3)13-10(19)5-9(6-11(13)20)17(21,22)23/h5-7H,1H2,2-4H3/b27-7+.

What are the key properties of methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate?

methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 503.23 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-[(E)-dimethylaminomethylideneamino]-3-(trifluoromethyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 87286939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).