(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide

C25H18ClN5O — CID 18269374

About (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 18269374) has the molecular formula C25H18ClN5O and a molecular weight of 439.91 g/mol. Its IUPAC name is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 18269374
• Molecular Formula: C25H18ClN5O
• Molecular Weight: 439.91 g/mol
• Exact Mass: 439.12
• IUPAC Name: (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
• SMILES: Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccncc1
• InChI: InChI=1S/C25H18ClN5O/c1-17-22(26)8-5-9-23(17)29-25(32)19(15-27)14-20-16-31(21-6-3-2-4-7-21)30-24(20)18-10-12-28-13-11-18/h2-14,16H,1H3,(H,29,32)/b19-14+
• InChIKey: XOVLGFQDWPJJNR-XMHGGMMESA-N
• XLogP: 5.44
• TPSA: 83.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.91
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (CID 18269374) is (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1ccncc1.

What is the InChIKey of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?

The InChIKey is XOVLGFQDWPJJNR-XMHGGMMESA-N. The full InChI is InChI=1S/C25H18ClN5O/c1-17-22(26)8-5-9-23(17)29-25(32)19(15-27)14-20-16-31(21-6-3-2-4-7-21)30-24(20)18-10-12-28-13-11-18/h2-14,16H,1H3,(H,29,32)/b19-14+.

What are the key properties of (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?

(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 439.91 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 18269374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).