3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide

C25H23ClN4O2 — CID 4700489

About 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide (PubChem CID 4700489) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
• PubChem CID: 4700489
• Molecular Formula: C25H23ClN4O2
• Molecular Weight: 446.94 g/mol
• Exact Mass: 446.15
• IUPAC Name: 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide
• SMILES: C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCCC)c(Cl)c1
• InChI: InChI=1S/C25H23ClN4O2/c1-3-12-28-25(31)19(16-27)14-20-17-30(21-8-6-5-7-9-21)29-24(20)18-10-11-23(22(26)15-18)32-13-4-2/h3,5-11,14-15,17H,1,4,12-13H2,2H3,(H,28,31)
• InChIKey: YJYFQKLYXBESIR-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.94
LogP ≤ 5	5.19
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide?

The IUPAC name of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide (CID 4700489) is 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide.

What is the SMILES notation for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide?

The canonical SMILES for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide is C=CCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCCC)c(Cl)c1.

What is the InChIKey of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide?

The InChIKey is YJYFQKLYXBESIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-3-12-28-25(31)19(16-27)14-20-17-30(21-8-6-5-7-9-21)29-24(20)18-10-11-23(22(26)15-18)32-13-4-2/h3,5-11,14-15,17H,1,4,12-13H2,2H3,(H,28,31).

What are the key properties of 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide?

3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide has a molecular weight of 446.94 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 4700489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).