(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

C34H27FN4O3 — CID 22529258

About (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 22529258) has the molecular formula C34H27FN4O3 and a molecular weight of 558.61 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 22529258
• Molecular Formula: C34H27FN4O3
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.21
• IUPAC Name: (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)cc1
• InChI: InChI=1S/C34H27FN4O3/c1-2-41-30-18-14-28(15-19-30)37-34(40)26(21-36)20-27-22-39(29-9-4-3-5-10-29)38-33(27)24-12-16-31(17-13-24)42-23-25-8-6-7-11-32(25)35/h3-20,22H,2,23H2,1H3,(H,37,40)/b26-20-
• InChIKey: CRZNOVVKFQEIEH-QOMWVZHYSA-N
• XLogP: 7.20
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide (CID 22529258) is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)cc1.

What is the InChIKey of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is CRZNOVVKFQEIEH-QOMWVZHYSA-N. The full InChI is InChI=1S/C34H27FN4O3/c1-2-41-30-18-14-28(15-19-30)37-34(40)26(21-36)20-27-22-39(29-9-4-3-5-10-29)38-33(27)24-12-16-31(17-13-24)42-23-25-8-6-7-11-32(25)35/h3-20,22H,2,23H2,1H3,(H,37,40)/b26-20-.

What are the key properties of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide?

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 558.61 g/mol, XLogP of 7.20, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 22529258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).