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

C34H27ClN4O3 — CID 4699860

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

3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 4699860) has the molecular formula C34H27ClN4O3 and a molecular weight of 575.07 g/mol. Its IUPAC name is 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• PubChem CID: 4699860
• Molecular Formula: C34H27ClN4O3
• Molecular Weight: 575.07 g/mol
• Exact Mass: 574.18
• IUPAC Name: 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)cc1
• InChI: InChI=1S/C34H27ClN4O3/c1-2-41-30-17-15-28(16-18-30)37-34(40)26(21-36)19-27-22-39(29-11-4-3-5-12-29)38-33(27)24-10-8-13-31(20-24)42-23-25-9-6-7-14-32(25)35/h3-20,22H,2,23H2,1H3,(H,37,40)
• InChIKey: ZUDAQXYABUOIGN-UHFFFAOYSA-N
• XLogP: 7.72
• 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	575.07
LogP ≤ 5	7.72
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 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?

The IUPAC name of 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 4699860) is 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

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

The canonical SMILES for 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)C(C#N)=Cc2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)cc1.

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

The InChIKey is ZUDAQXYABUOIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClN4O3/c1-2-41-30-17-15-28(16-18-30)37-34(40)26(21-36)19-27-22-39(29-11-4-3-5-12-29)38-33(27)24-10-8-13-31(20-24)42-23-25-9-6-7-14-32(25)35/h3-20,22H,2,23H2,1H3,(H,37,40).

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

3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 575.07 g/mol, XLogP of 7.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4699860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).