furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone

C21H17N3O5 — CID 41300687

About furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone

furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 41300687) has the molecular formula C21H17N3O5 and a molecular weight of 391.38 g/mol. Its IUPAC name is furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 41300687
• Molecular Formula: C21H17N3O5
• Molecular Weight: 391.38 g/mol
• Exact Mass: 391.12
• IUPAC Name: furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1
• InChI: InChI=1S/C21H17N3O5/c1-28-17-8-3-5-14(12-17)18-13-19(15-6-2-7-16(11-15)24(26)27)23(22-18)21(25)20-9-4-10-29-20/h2-12,19H,13H2,1H3/t19-/m0/s1
• InChIKey: RZFMJLMBANXTHF-IBGZPJMESA-N
• XLogP: 4.19
• TPSA: 98.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.38
LogP ≤ 5	4.19
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 furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 41300687) is furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1cccc(C2=NN(C(=O)c3ccco3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c1.

What is the InChIKey of furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is RZFMJLMBANXTHF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H17N3O5/c1-28-17-8-3-5-14(12-17)18-13-19(15-6-2-7-16(11-15)24(26)27)23(22-18)21(25)20-9-4-10-29-20/h2-12,19H,13H2,1H3/t19-/m0/s1.

What are the key properties of furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone?

furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 391.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-yl-[(3S)-5-(3-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 41300687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).