2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide

C27H31FN6O2 — CID 170327573

About 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide

2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide (PubChem CID 170327573) has the molecular formula C27H31FN6O2 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide
• PubChem CID: 170327573
• Molecular Formula: C27H31FN6O2
• Molecular Weight: 490.58 g/mol
• Exact Mass: 490.25
• IUPAC Name: 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2C(CC(=O)N(C)C)C1
• InChI: InChI=1S/C27H31FN6O2/c1-31(2)15-5-6-24(35)33-17-22(16-25(36)32(3)4)34-23(18-33)26(19-11-13-29-14-12-19)27(30-34)20-7-9-21(28)10-8-20/h5-14,22H,15-18H2,1-4H3/b6-5+
• InChIKey: BWGGJQOQKDPQKD-AATRIKPKSA-N
• XLogP: 3.23
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide (CID 170327573) is 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide is CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2C(CC(=O)N(C)C)C1.

What is the InChIKey of 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide?

The InChIKey is BWGGJQOQKDPQKD-AATRIKPKSA-N. The full InChI is InChI=1S/C27H31FN6O2/c1-31(2)15-5-6-24(35)33-17-22(16-25(36)32(3)4)34-23(18-33)26(19-11-13-29-14-12-19)27(30-34)20-7-9-21(28)10-8-20/h5-14,22H,15-18H2,1-4H3/b6-5+.

What are the key properties of 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide?

2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide has a molecular weight of 490.58 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 170327573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).