[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C27H24ClN5O4 — CID 1053670

About [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 1053670) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 1053670
• Molecular Formula: C27H24ClN5O4
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.15
• IUPAC Name: [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3cc(-c4ccc([N+](=O)[O-])cc4)nn3-c3ccccc3Cl)CC2)cc1
• InChI: InChI=1S/C27H24ClN5O4/c1-37-22-12-10-20(11-13-22)30-14-16-31(17-15-30)27(34)26-18-24(19-6-8-21(9-7-19)33(35)36)29-32(26)25-5-3-2-4-23(25)28/h2-13,18H,14-17H2,1H3
• InChIKey: DNIBLHGFLGCRDG-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 93.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 1053670) is [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4ccc([N+](=O)[O-])cc4)nn3-c3ccccc3Cl)CC2)cc1.

What is the InChIKey of [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is DNIBLHGFLGCRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-37-22-12-10-20(11-13-22)30-14-16-31(17-15-30)27(34)26-18-24(19-6-8-21(9-7-19)33(35)36)29-32(26)25-5-3-2-4-23(25)28/h2-13,18H,14-17H2,1H3.

What are the key properties of [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?

[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 517.97 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 1053670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).