3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide

C27H22FN5O — CID 69208874

About 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide

3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 69208874) has the molecular formula C27H22FN5O and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
• PubChem CID: 69208874
• Molecular Formula: C27H22FN5O
• Molecular Weight: 451.51 g/mol
• Exact Mass: 451.18
• IUPAC Name: 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide
• SMILES: Cn1ncc(C=CC(=O)Nc2ccc(Cn3ncc4ccccc43)cc2)c1-c1ccc(F)cc1
• InChI: InChI=1S/C27H22FN5O/c1-32-27(20-8-11-23(28)12-9-20)22(17-29-32)10-15-26(34)31-24-13-6-19(7-14-24)18-33-25-5-3-2-4-21(25)16-30-33/h2-17H,18H2,1H3,(H,31,34)
• InChIKey: MTAHNUPPLBODJY-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.51
LogP ≤ 5	5.28
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 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide (CID 69208874) is 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide.

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

The canonical SMILES for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide is Cn1ncc(C=CC(=O)Nc2ccc(Cn3ncc4ccccc43)cc2)c1-c1ccc(F)cc1.

What is the InChIKey of 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is MTAHNUPPLBODJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O/c1-32-27(20-8-11-23(28)12-9-20)22(17-29-32)10-15-26(34)31-24-13-6-19(7-14-24)18-33-25-5-3-2-4-21(25)16-30-33/h2-17H,18H2,1H3,(H,31,34).

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

3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 451.51 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-(indazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 69208874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).