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

C27H31N5O2 — CID 17264361

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

(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide (PubChem CID 17264361) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide
• PubChem CID: 17264361
• Molecular Formula: C27H31N5O2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.25
• IUPAC Name: (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide
• SMILES: CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1
• InChI: InChI=1S/C27H31N5O2/c1-5-16-31(17-6-2)23-14-12-21(13-15-23)18-22(19-28)26(33)29-25-20(3)30(4)32(27(25)34)24-10-8-7-9-11-24/h7-15,18H,5-6,16-17H2,1-4H3,(H,29,33)/b22-18+
• InChIKey: IJXRFRIAPHYWCH-RELWKKBWSA-N
• XLogP: 4.66
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide (CID 17264361) is (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide is CCCN(CCC)c1ccc(/C=C(\C#N)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1.

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

The InChIKey is IJXRFRIAPHYWCH-RELWKKBWSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-16-31(17-6-2)23-14-12-21(13-15-23)18-22(19-28)26(33)29-25-20(3)30(4)32(27(25)34)24-10-8-7-9-11-24/h7-15,18H,5-6,16-17H2,1-4H3,(H,29,33)/b22-18+.

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

(E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide has a molecular weight of 457.58 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[4-(dipropylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 17264361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).