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

C31H27FN4O3 — CID 6192545

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

(Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6192545) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
• PubChem CID: 6192545
• Molecular Formula: C31H27FN4O3
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.21
• IUPAC Name: (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
• SMILES: N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2F)c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C31H27FN4O3/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/h1-6,8-12,14,16-17,20,28H,7,13,15,19,21H2,(H,34,37)/b24-16-
• InChIKey: DHTWESALEVUKRB-JLPGSUDCSA-N
• XLogP: 5.46
• TPSA: 89.17 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	522.58
LogP ≤ 5	5.46
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-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6192545) is (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2F)c1)C(=O)NCC1CCCO1.

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

The InChIKey is DHTWESALEVUKRB-JLPGSUDCSA-N. The full InChI is InChI=1S/C31H27FN4O3/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/h1-6,8-12,14,16-17,20,28H,7,13,15,19,21H2,(H,34,37)/b24-16-.

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

(Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 522.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6192545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).