(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine

C27H26ClN5O — CID 59038080

About (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine

(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine (PubChem CID 59038080) has the molecular formula C27H26ClN5O and a molecular weight of 471.99 g/mol. Its IUPAC name is (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine
• PubChem CID: 59038080
• Molecular Formula: C27H26ClN5O
• Molecular Weight: 471.99 g/mol
• Exact Mass: 471.18
• IUPAC Name: (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine
• SMILES: O/N=C(\Cc1ccccc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1
• InChI: InChI=1S/C27H26ClN5O/c28-23-8-6-21(7-9-23)26-25(20-10-14-29-15-11-20)27(31-30-26)22-12-16-33(17-13-22)24(32-34)18-19-4-2-1-3-5-19/h1-11,14-15,22,34H,12-13,16-18H2,(H,30,31)/b32-24+
• InChIKey: IYUBTZMZLLXMPM-FEZSWGLMSA-N
• XLogP: 6.00
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.99
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?

The IUPAC name of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine (CID 59038080) is (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine is O/N=C(\Cc1ccccc1)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncc2)CC1.

What is the InChIKey of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?

The InChIKey is IYUBTZMZLLXMPM-FEZSWGLMSA-N. The full InChI is InChI=1S/C27H26ClN5O/c28-23-8-6-21(7-9-23)26-25(20-10-14-29-15-11-20)27(31-30-26)22-12-16-33(17-13-22)24(32-34)18-19-4-2-1-3-5-19/h1-11,14-15,22,34H,12-13,16-18H2,(H,30,31)/b32-24+.

What are the key properties of (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine?

(NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine has a molecular weight of 471.99 g/mol, XLogP of 6.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[1-[4-[3-(4-chlorophenyl)-4-pyridin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylethylidene]hydroxylamine is sourced from PubChem (CID 59038080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).