(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine

C71H84Cl5F2N7O2 — CID 159369166

About (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine

(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine (PubChem CID 159369166) has the molecular formula C71H84Cl5F2N7O2 and a molecular weight of 1282.76 g/mol. Its IUPAC name is (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine.

Molecular Properties

• Compound Name: (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine
• PubChem CID: 159369166
• Molecular Formula: C71H84Cl5F2N7O2
• Molecular Weight: 1282.76 g/mol
• Exact Mass: 1279.51
• IUPAC Name: (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine
• SMILES: C.C.C.CCN(CC)CC.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(Cl)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1
• InChI: InChI=1S/C31H28Cl2FN3O.C23H18Cl3FN2O.C8H11N.C6H15N.3CH4/c1-20(22-8-4-2-5-9-22)35-31(38)29-26-11-7-3-6-10-23(18-21-12-15-25(34)16-13-21)30(26)37(36-29)28-17-14-24(32)19-27(28)33;24-16-8-11-20(19(25)13-16)29-22-15(12-14-6-9-17(27)10-7-14)4-2-1-3-5-18(22)21(28-29)23(26)30;1-7(9)8-5-3-2-4-6-8;1-4-7(5-2)6-3;;;/h2,4-5,8-9,12-20H,3,6-7,10-11H2,1H3,(H,35,38);6-13H,1-5H2;2-7H,9H2,1H3;4-6H2,1-3H3;3*1H4/b23-18+;15-12+;;;;;/t20-;;7-;;;;/m0.0..../s1
• InChIKey: LJNCNFLSJNFQBQ-XWOFUPOHSA-N
• XLogP: 20.78
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1282.76
LogP ≤ 5	20.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine?

The IUPAC name of (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine (CID 159369166) is (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine.

What is the SMILES notation for (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine?

The canonical SMILES for (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine is C.C.C.CCN(CC)CC.C[C@H](N)c1ccccc1.C[C@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1)c1ccccc1.O=C(Cl)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC/C2=C\c1ccc(F)cc1.

What is the InChIKey of (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine?

The InChIKey is LJNCNFLSJNFQBQ-XWOFUPOHSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O.C23H18Cl3FN2O.C8H11N.C6H15N.3CH4/c1-20(22-8-4-2-5-9-22)35-31(38)29-26-11-7-3-6-10-23(18-21-12-15-25(34)16-13-21)30(26)37(36-29)28-17-14-24(32)19-27(28)33;24-16-8-11-20(19(25)13-16)29-22-15(12-14-6-9-17(27)10-7-14)4-2-1-3-5-18(22)21(28-29)23(26)30;1-7(9)8-5-3-2-4-6-8;1-4-7(5-2)6-3;;;/h2,4-5,8-9,12-20H,3,6-7,10-11H2,1H3,(H,35,38);6-13H,1-5H2;2-7H,9H2,1H3;4-6H2,1-3H3;3*1H4/b23-18+;15-12+;;;;;/t20-;;7-;;;;/m0.0..../s1.

What are the key properties of (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine?

(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine has a molecular weight of 1282.76 g/mol, XLogP of 20.78, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-N-[(1S)-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carboxamide;(9E)-1-(2,4-dichlorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-4H-cycloocta[d]pyrazole-3-carbonyl chloride;N,N-diethylethanamine;methane;(1S)-1-phenylethanamine is sourced from PubChem (CID 159369166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).