(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide

C24H21ClFN5O — CID 56583503

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 56583503) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide
• PubChem CID: 56583503
• Molecular Formula: C24H21ClFN5O
• Molecular Weight: 449.92 g/mol
• Exact Mass: 449.14
• IUPAC Name: (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide
• SMILES: Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)Nc1ccc(Cn2ccnc2C)cc1
• InChI: InChI=1S/C24H21ClFN5O/c1-16-22(24(25)31(29-16)21-9-5-19(26)6-10-21)11-12-23(32)28-20-7-3-18(4-8-20)15-30-14-13-27-17(30)2/h3-14H,15H2,1-2H3,(H,28,32)/b12-11+
• InChIKey: AVHKVFMLUVNFQD-VAWYXSNFSA-N
• XLogP: 5.18
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.92
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide (CID 56583503) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)Nc1ccc(Cn2ccnc2C)cc1.

What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide?

The InChIKey is AVHKVFMLUVNFQD-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-16-22(24(25)31(29-16)21-9-5-19(26)6-10-21)11-12-23(32)28-20-7-3-18(4-8-20)15-30-14-13-27-17(30)2/h3-14H,15H2,1-2H3,(H,28,32)/b12-11+.

What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide?

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 449.92 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[4-[(2-methylimidazol-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 56583503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).