[3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

C24H16ClN5O3 — CID 171348084

About [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone

[3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (PubChem CID 171348084) has the molecular formula C24H16ClN5O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
• PubChem CID: 171348084
• Molecular Formula: C24H16ClN5O3
• Molecular Weight: 457.88 g/mol
• Exact Mass: 457.09
• IUPAC Name: [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone
• SMILES: O=C(c1ccncc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cc2ccccc2nc1Cl
• InChI: InChI=1S/C24H16ClN5O3/c25-23-19(13-17-4-1-2-7-20(17)27-23)22-14-21(16-5-3-6-18(12-16)30(32)33)28-29(22)24(31)15-8-10-26-11-9-15/h1-13,22H,14H2
• InChIKey: OGWHGNIFOHDZKK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 101.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.88
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?

The IUPAC name of [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone (CID 171348084) is [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone.

What is the SMILES notation for [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?

The canonical SMILES for [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1N=C(c2cccc([N+](=O)[O-])c2)CC1c1cc2ccccc2nc1Cl.

What is the InChIKey of [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?

The InChIKey is OGWHGNIFOHDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3/c25-23-19(13-17-4-1-2-7-20(17)27-23)22-14-21(16-5-3-6-18(12-16)30(32)33)28-29(22)24(31)15-8-10-26-11-9-15/h1-13,22H,14H2.

What are the key properties of [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone?

[3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone has a molecular weight of 457.88 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-chloroquinolin-3-yl)-5-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 171348084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).