(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

C23H23Cl2N5O — CID 170327848

About (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 170327848) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 170327848
• Molecular Formula: C23H23Cl2N5O
• Molecular Weight: 456.38 g/mol
• Exact Mass: 455.13
• IUPAC Name: (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1CCn2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)c2C1
• InChI: InChI=1S/C23H23Cl2N5O/c1-28(2)11-3-4-21(31)29-12-13-30-20(15-29)22(16-7-9-26-10-8-16)23(27-30)17-5-6-18(24)19(25)14-17/h3-10,14H,11-13,15H2,1-2H3/b4-3+
• InChIKey: ORVBXZDXTQYBQY-ONEGZZNKSA-N
• XLogP: 4.38
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.38
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
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)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 170327848) is (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

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

The canonical SMILES for (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCn2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccncc3)c2C1.

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

The InChIKey is ORVBXZDXTQYBQY-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-28(2)11-3-4-21(31)29-12-13-30-20(15-29)22(16-7-9-26-10-8-16)23(27-30)17-5-6-18(24)19(25)14-17/h3-10,14H,11-13,15H2,1-2H3/b4-3+.

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

(E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 456.38 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(3,4-dichlorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 170327848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).