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

C32H29ClN4O2 — CID 2375584

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

(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 2375584) has the molecular formula C32H29ClN4O2 and a molecular weight of 537.06 g/mol. Its IUPAC name is (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
• PubChem CID: 2375584
• Molecular Formula: C32H29ClN4O2
• Molecular Weight: 537.06 g/mol
• Exact Mass: 536.20
• IUPAC Name: (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
• SMILES: N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C32H29ClN4O2/c33-30-14-8-7-9-24(30)22-39-29-17-15-23(16-18-29)31-26(21-37(36-31)28-12-5-2-6-13-28)19-25(20-34)32(38)35-27-10-3-1-4-11-27/h2,5-9,12-19,21,27H,1,3-4,10-11,22H2,(H,35,38)/b25-19+
• InChIKey: OCFCMSDYSCFAON-NCELDCMTSA-N
• XLogP: 7.13
• TPSA: 79.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.06
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide (CID 2375584) is (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide.

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

The canonical SMILES for (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2Cl)cc1)C(=O)NC1CCCCC1.

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

The InChIKey is OCFCMSDYSCFAON-NCELDCMTSA-N. The full InChI is InChI=1S/C32H29ClN4O2/c33-30-14-8-7-9-24(30)22-39-29-17-15-23(16-18-29)31-26(21-37(36-31)28-12-5-2-6-13-28)19-25(20-34)32(38)35-27-10-3-1-4-11-27/h2,5-9,12-19,21,27H,1,3-4,10-11,22H2,(H,35,38)/b25-19+.

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

(E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 537.06 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 2375584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).