(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

C19H16ClN5O3 — CID 24810226

About (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 24810226) has the molecular formula C19H16ClN5O3 and a molecular weight of 397.82 g/mol. Its IUPAC name is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

• Compound Name: (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• PubChem CID: 24810226
• Molecular Formula: C19H16ClN5O3
• Molecular Weight: 397.82 g/mol
• Exact Mass: 397.09
• IUPAC Name: (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
• SMILES: CC1CC(c2ccccc2[N+](=O)[O-])=CCN1C(=O)c1cc2ncc(Cl)cn2n1
• InChI: InChI=1S/C19H16ClN5O3/c1-12-8-13(15-4-2-3-5-17(15)25(27)28)6-7-23(12)19(26)16-9-18-21-10-14(20)11-24(18)22-16/h2-6,9-12H,7-8H2,1H3
• InChIKey: AJIHCDSCZMXOJS-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 93.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.82
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The IUPAC name of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 24810226) is (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

What is the SMILES notation for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The canonical SMILES for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1CC(c2ccccc2[N+](=O)[O-])=CCN1C(=O)c1cc2ncc(Cl)cn2n1.

What is the InChIKey of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

The InChIKey is AJIHCDSCZMXOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3/c1-12-8-13(15-4-2-3-5-17(15)25(27)28)6-7-23(12)19(26)16-9-18-21-10-14(20)11-24(18)22-16/h2-6,9-12H,7-8H2,1H3.

What are the key properties of (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone?

(6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 397.82 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6-chloropyrazolo[1,5-a]pyrimidin-2-yl)-[2-methyl-4-(2-nitrophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 24810226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).