1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C26H20ClFN4O — CID 177001879

About 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 177001879) has the molecular formula C26H20ClFN4O and a molecular weight of 458.92 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 177001879
• Molecular Formula: C26H20ClFN4O
• Molecular Weight: 458.92 g/mol
• Exact Mass: 458.13
• IUPAC Name: 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(Cl)cc3F)nn2C(c2ccccc2)C1
• InChI: InChI=1S/C26H20ClFN4O/c1-2-24(33)31-15-22(17-6-4-3-5-7-17)32-23(16-31)25(18-10-12-29-13-11-18)26(30-32)20-9-8-19(27)14-21(20)28/h2-14,22H,1,15-16H2
• InChIKey: HEYFTZHABIFOGP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.92
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 177001879) is 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(Cl)cc3F)nn2C(c2ccccc2)C1.

What is the InChIKey of 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is HEYFTZHABIFOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c1-2-24(33)31-15-22(17-6-4-3-5-7-17)32-23(16-31)25(18-10-12-29-13-11-18)26(30-32)20-9-8-19(27)14-21(20)28/h2-14,22H,1,15-16H2.

What are the key properties of 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 458.92 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chloro-2-fluorophenyl)-7-phenyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 177001879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).