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

C24H26ClN5O2 — CID 170327396

About (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 170327396) has the molecular formula C24H26ClN5O2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 170327396
• Molecular Formula: C24H26ClN5O2
• Molecular Weight: 451.96 g/mol
• Exact Mass: 451.18
• IUPAC Name: (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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)cc3CO)c(-c3ccncc3)c2C1
• InChI: InChI=1S/C24H26ClN5O2/c1-28(2)11-3-4-22(32)29-12-13-30-21(15-29)23(17-7-9-26-10-8-17)24(27-30)20-6-5-19(25)14-18(20)16-31/h3-10,14,31H,11-13,15-16H2,1-2H3/b4-3+
• InChIKey: ADGACIVHZOVEGT-ONEGZZNKSA-N
• XLogP: 3.22
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.96
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
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 (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 170327396) is (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-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)cc3CO)c(-c3ccncc3)c2C1.

What is the InChIKey of (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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 ADGACIVHZOVEGT-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H26ClN5O2/c1-28(2)11-3-4-22(32)29-12-13-30-21(15-29)23(17-7-9-26-10-8-17)24(27-30)20-6-5-19(25)14-18(20)16-31/h3-10,14,31H,11-13,15-16H2,1-2H3/b4-3+.

What are the key properties of (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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-[4-chloro-2-(hydroxymethyl)phenyl]-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 451.96 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-[4-chloro-2-(hydroxymethyl)phenyl]-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 170327396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).