(E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

C25H28ClN5O — CID 175952891

About (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 175952891) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 175952891
• Molecular Formula: C25H28ClN5O
• Molecular Weight: 449.99 g/mol
• Exact Mass: 449.20
• IUPAC Name: (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)nn2C(C)(C)C1
• InChI: InChI=1S/C25H28ClN5O/c1-25(2)17-30(22(32)6-5-15-29(3)4)16-21-23(18-11-13-27-14-12-18)24(28-31(21)25)19-7-9-20(26)10-8-19/h5-14H,15-17H2,1-4H3/b6-5+
• InChIKey: HEWSDTBOYAJXPI-AATRIKPKSA-N
• XLogP: 4.46
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.99
LogP ≤ 5	4.46
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-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one (CID 175952891) is (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one.

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

The canonical SMILES for (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(Cl)cc3)nn2C(C)(C)C1.

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

The InChIKey is HEWSDTBOYAJXPI-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28ClN5O/c1-25(2)17-30(22(32)6-5-15-29(3)4)16-21-23(18-11-13-27-14-12-18)24(28-31(21)25)19-7-9-20(26)10-8-19/h5-14H,15-17H2,1-4H3/b6-5+.

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

(E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 449.99 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[2-(4-chlorophenyl)-7,7-dimethyl-3-pyridin-4-yl-4,6-dihydropyrazolo[1,5-a]pyrazin-5-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 175952891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).