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

C28H27N5O5 — CID 3931977

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

[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 3931977) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 3931977
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(N2CCN(C(=O)c3cc(-c4cccc(OC)c4)nn3-c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C28H27N5O5/c1-37-24-12-10-21(11-13-24)30-14-16-31(17-15-30)28(34)27-19-26(20-4-3-5-25(18-20)38-2)29-32(27)22-6-8-23(9-7-22)33(35)36/h3-13,18-19H,14-17H2,1-2H3
• InChIKey: KCIMCXBKFBJXLS-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 102.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 3931977) is [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4cccc(OC)c4)nn3-c3ccc([N+](=O)[O-])cc3)CC2)cc1.

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

The InChIKey is KCIMCXBKFBJXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-37-24-12-10-21(11-13-24)30-14-16-31(17-15-30)28(34)27-19-26(20-4-3-5-25(18-20)38-2)29-32(27)22-6-8-23(9-7-22)33(35)36/h3-13,18-19H,14-17H2,1-2H3.

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

[3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 513.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-methoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 3931977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).