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

C30H27FN4O3 — CID 3265636

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

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 3265636) has the molecular formula C30H27FN4O3 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• PubChem CID: 3265636
• Molecular Formula: C30H27FN4O3
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.21
• IUPAC Name: 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
• SMILES: COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C30H27FN4O3/c1-37-17-7-16-33-30(36)24(19-32)18-25-20-35(26-9-3-2-4-10-26)34-29(25)22-12-14-27(15-13-22)38-21-23-8-5-6-11-28(23)31/h2-6,8-15,18,20H,7,16-17,21H2,1H3,(H,33,36)
• InChIKey: RFRPBTCKRWRMPY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 3265636) is 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is RFRPBTCKRWRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O3/c1-37-17-7-16-33-30(36)24(19-32)18-25-20-35(26-9-3-2-4-10-26)34-29(25)22-12-14-27(15-13-22)38-21-23-8-5-6-11-28(23)31/h2-6,8-15,18,20H,7,16-17,21H2,1H3,(H,33,36).

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

2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 510.57 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 3265636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).