(E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide

C31H27FN4O3 — CID 27283911

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

(E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 27283911) has the molecular formula C31H27FN4O3 and a molecular weight of 522.58 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
• PubChem CID: 27283911
• Molecular Formula: C31H27FN4O3
• Molecular Weight: 522.58 g/mol
• Exact Mass: 522.21
• IUPAC Name: (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C31H27FN4O3/c32-29-11-5-4-7-23(29)21-39-27-14-12-22(13-15-27)30-25(20-36(35-30)26-8-2-1-3-9-26)17-24(18-33)31(37)34-19-28-10-6-16-38-28/h1-5,7-9,11-15,17,20,28H,6,10,16,19,21H2,(H,34,37)/b24-17+/t28-/m0/s1
• InChIKey: YHTNTCUBDOPMCW-HONNWAMPSA-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 (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide (CID 27283911) is (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2F)cc1)C(=O)NC[C@@H]1CCCO1.

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

The InChIKey is YHTNTCUBDOPMCW-HONNWAMPSA-N. The full InChI is InChI=1S/C31H27FN4O3/c32-29-11-5-4-7-23(29)21-39-27-14-12-22(13-15-27)30-25(20-36(35-30)26-8-2-1-3-9-26)17-24(18-33)31(37)34-19-28-10-6-16-38-28/h1-5,7-9,11-15,17,20,28H,6,10,16,19,21H2,(H,34,37)/b24-17+/t28-/m0/s1.

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

(E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]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 (E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 27283911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).