5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one

C36H32N6O2 — CID 3641993

About 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one

5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 3641993) has the molecular formula C36H32N6O2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
• PubChem CID: 3641993
• Molecular Formula: C36H32N6O2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.26
• IUPAC Name: 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
• SMILES: Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/CC/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1
• InChI: InChI=1S/C36H32N6O2/c1-25-31(35(43)41(39-25)29-19-11-5-12-20-29)33(27-15-7-3-8-16-27)37-23-24-38-34(28-17-9-4-10-18-28)32-26(2)40-42(36(32)44)30-21-13-6-14-22-30/h3-22,39-40H,23-24H2,1-2H3/b37-33+,38-34+
• InChIKey: SHSKRSPOPXPEFZ-YEQLPCBTSA-N
• XLogP: 5.64
• TPSA: 100.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one?

The IUPAC name of 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one (CID 3641993) is 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one.

What is the SMILES notation for 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one?

The canonical SMILES for 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1/C(=N/CC/N=C(\c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1.

What is the InChIKey of 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one?

The InChIKey is SHSKRSPOPXPEFZ-YEQLPCBTSA-N. The full InChI is InChI=1S/C36H32N6O2/c1-25-31(35(43)41(39-25)29-19-11-5-12-20-29)33(27-15-7-3-8-16-27)37-23-24-38-34(28-17-9-4-10-18-28)32-26(2)40-42(36(32)44)30-21-13-6-14-22-30/h3-22,39-40H,23-24H2,1-2H3/b37-33+,38-34+.

What are the key properties of 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one?

5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 580.69 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 3641993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).