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

C21H19ClN4O — CID 170328173

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

1-[2-(4-chlorophenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170328173) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-7-methyl-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-chlorophenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 170328173
• Molecular Formula: C21H19ClN4O
• Molecular Weight: 378.86 g/mol
• Exact Mass: 378.12
• IUPAC Name: 1-[2-(4-chlorophenyl)-7-methyl-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)cc3)nn2C(C)C1
• InChI: InChI=1S/C21H19ClN4O/c1-3-19(27)25-12-14(2)26-18(13-25)20(15-8-10-23-11-9-15)21(24-26)16-4-6-17(22)7-5-16/h3-11,14H,1,12-13H2,2H3
• InChIKey: RVJASSDVIJCPNB-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.86
LogP ≤ 5	4.35
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-chlorophenyl)-7-methyl-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-chlorophenyl)-7-methyl-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170328173) is 1-[2-(4-chlorophenyl)-7-methyl-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-chlorophenyl)-7-methyl-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-chlorophenyl)-7-methyl-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)cc3)nn2C(C)C1.

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

The InChIKey is RVJASSDVIJCPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c1-3-19(27)25-12-14(2)26-18(13-25)20(15-8-10-23-11-9-15)21(24-26)16-4-6-17(22)7-5-16/h3-11,14H,1,12-13H2,2H3.

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

1-[2-(4-chlorophenyl)-7-methyl-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 378.86 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)-7-methyl-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 170328173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).