4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole

C30H29Cl3F6N8O2 — CID 161208572

About 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole

4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole (PubChem CID 161208572) has the molecular formula C30H29Cl3F6N8O2 and a molecular weight of 753.96 g/mol. Its IUPAC name is 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole
• PubChem CID: 161208572
• Molecular Formula: C30H29Cl3F6N8O2
• Molecular Weight: 753.96 g/mol
• Exact Mass: 752.14
• IUPAC Name: 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole
• SMILES: FC(F)(F)c1cn[nH]c1.O=C(Cl)N1CCN(c2ccccc2Cl)CC1.O=C(N1CCN(c2ccccc2Cl)CC1)n1cc(C(F)(F)F)cn1
• InChI: InChI=1S/C15H14ClF3N4O.C11H12Cl2N2O.C4H3F3N2/c16-12-3-1-2-4-13(12)21-5-7-22(8-6-21)14(24)23-10-11(9-20-23)15(17,18)19;12-9-3-1-2-4-10(9)14-5-7-15(8-6-14)11(13)16;5-4(6,7)3-1-8-9-2-3/h1-4,9-10H,5-8H2;1-4H,5-8H2;1-2H,(H,8,9)
• InChIKey: UVXWILZZHCRZAK-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 93.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole?

The IUPAC name of 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole (CID 161208572) is 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole.

What is the SMILES notation for 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole?

The canonical SMILES for 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1cn[nH]c1.O=C(Cl)N1CCN(c2ccccc2Cl)CC1.O=C(N1CCN(c2ccccc2Cl)CC1)n1cc(C(F)(F)F)cn1.

What is the InChIKey of 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole?

The InChIKey is UVXWILZZHCRZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O.C11H12Cl2N2O.C4H3F3N2/c16-12-3-1-2-4-13(12)21-5-7-22(8-6-21)14(24)23-10-11(9-20-23)15(17,18)19;12-9-3-1-2-4-10(9)14-5-7-15(8-6-14)11(13)16;5-4(6,7)3-1-8-9-2-3/h1-4,9-10H,5-8H2;1-4H,5-8H2;1-2H,(H,8,9).

What are the key properties of 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole?

4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 753.96 g/mol, XLogP of 7.59, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)piperazine-1-carbonyl chloride;[4-(2-chlorophenyl)piperazin-1-yl]-[4-(trifluoromethyl)pyrazol-1-yl]methanone;4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 161208572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).