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

C31H23ClN4O3 — CID 4699857

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

3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 4699857) has the molecular formula C31H23ClN4O3 and a molecular weight of 535.00 g/mol. Its IUPAC name is 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• PubChem CID: 4699857
• Molecular Formula: C31H23ClN4O3
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.15
• IUPAC Name: 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1)C(=O)NCc1ccco1
• InChI: InChI=1S/C31H23ClN4O3/c32-29-14-5-4-8-23(29)21-39-27-12-6-9-22(17-27)30-25(20-36(35-30)26-10-2-1-3-11-26)16-24(18-33)31(37)34-19-28-13-7-15-38-28/h1-17,20H,19,21H2,(H,34,37)
• InChIKey: WLUMHXDGPNJGBI-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 93.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.59
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-(furan-2-ylmethyl)prop-2-enamide?

The IUPAC name of 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 4699857) is 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

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

The canonical SMILES for 3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1)C(=O)NCc1ccco1.

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

The InChIKey is WLUMHXDGPNJGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN4O3/c32-29-14-5-4-8-23(29)21-39-27-12-6-9-22(17-27)30-25(20-36(35-30)26-10-2-1-3-11-26)16-24(18-33)31(37)34-19-28-13-7-15-38-28/h1-17,20H,19,21H2,(H,34,37).

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

3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 535.00 g/mol, XLogP of 6.59, 9 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-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 4699857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).