N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide

C30H39N5O2 — CID 6026582

About N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide

N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide (PubChem CID 6026582) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide.

Molecular Properties

• Compound Name: N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
• PubChem CID: 6026582
• Molecular Formula: C30H39N5O2
• Molecular Weight: 501.68 g/mol
• Exact Mass: 501.31
• IUPAC Name: N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C30H39N5O2/c1-2-3-4-5-6-7-8-9-16-21-28(36)31-23-29(37)33-32-22-26-24-35(27-19-14-11-15-20-27)34-30(26)25-17-12-10-13-18-25/h10-15,17-20,22,24H,2-9,16,21,23H2,1H3,(H,31,36)(H,33,37)/b32-22-
• InChIKey: CNRAGROYTTUDLS-JDCMOKTRSA-N
• XLogP: 6.03
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.68
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide?

The IUPAC name of N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide (CID 6026582) is N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide.

What is the SMILES notation for N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide?

The canonical SMILES for N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide is CCCCCCCCCCCC(=O)NCC(=O)N/N=C\c1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide?

The InChIKey is CNRAGROYTTUDLS-JDCMOKTRSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-2-3-4-5-6-7-8-9-16-21-28(36)31-23-29(37)33-32-22-26-24-35(27-19-14-11-15-20-27)34-30(26)25-17-12-10-13-18-25/h10-15,17-20,22,24H,2-9,16,21,23H2,1H3,(H,31,36)(H,33,37)/b32-22-.

What are the key properties of N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide?

N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide has a molecular weight of 501.68 g/mol, XLogP of 6.03, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide is sourced from PubChem (CID 6026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).