3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C24H21ClN6O4 — CID 169270763

About 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 169270763) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 169270763
• Molecular Formula: C24H21ClN6O4
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.13
• IUPAC Name: 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccnn3C)c(C)c(=O)c2c1
• InChI: InChI=1S/C24H21ClN6O4/c1-11-9-14(13(3)27-16-5-6-18(25)28-19(16)23-29-24(33)35-30-23)22-15(10-11)20(32)12(2)21(34-22)17-7-8-26-31(17)4/h5-10,13,27H,1-4H3,(H,29,30,33)
• InChIKey: VZZIQPDLLALDBH-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 131.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 169270763) is 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2noc(=O)[nH]2)c2oc(-c3ccnn3C)c(C)c(=O)c2c1.

What is the InChIKey of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is VZZIQPDLLALDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c1-11-9-14(13(3)27-16-5-6-18(25)28-19(16)23-29-24(33)35-30-23)22-15(10-11)20(32)12(2)21(34-22)17-7-8-26-31(17)4/h5-10,13,27H,1-4H3,(H,29,30,33).

What are the key properties of 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 492.92 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-3-[1-[3,6-dimethyl-2-(2-methylpyrazol-3-yl)-4-oxochromen-8-yl]ethylamino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 169270763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).