2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C31H26N6O3 — CID 3306986

About 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 3306986) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 3306986
• Molecular Formula: C31H26N6O3
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.21
• IUPAC Name: 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C31H26N6O3/c1-21-28(31(39)37(35(21)2)26-12-8-5-9-13-26)33-30(38)23(19-32)18-24-20-36(25-10-6-4-7-11-25)34-29(24)22-14-16-27(40-3)17-15-22/h4-18,20H,1-3H3,(H,33,38)
• InChIKey: ZNCFNCZDHPRQDQ-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 106.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 3306986) is 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.

What is the InChIKey of 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is ZNCFNCZDHPRQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3/c1-21-28(31(39)37(35(21)2)26-12-8-5-9-13-26)33-30(38)23(19-32)18-24-20-36(25-10-6-4-7-11-25)34-29(24)22-14-16-27(40-3)17-15-22/h4-18,20H,1-3H3,(H,33,38).

What are the key properties of 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?

2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 530.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 3306986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).