(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one

C21H14ClN3O4 — CID 5430014

About (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one

(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one (PubChem CID 5430014) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
• PubChem CID: 5430014
• Molecular Formula: C21H14ClN3O4
• Molecular Weight: 407.81 g/mol
• Exact Mass: 407.07
• IUPAC Name: (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one
• SMILES: CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1
• InChI: InChI=1S/C21H14ClN3O4/c1-13-19(21(26)24(23-13)16-6-3-5-15(22)11-16)12-18-8-9-20(29-18)14-4-2-7-17(10-14)25(27)28/h2-12H,1H3/b19-12-
• InChIKey: OHUZZFOJPKXNCG-UNOMPAQXSA-N
• XLogP: 5.31
• TPSA: 88.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.81
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one?

The IUPAC name of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one (CID 5430014) is (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one.

What is the SMILES notation for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one?

The canonical SMILES for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one is CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1.

What is the InChIKey of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one?

The InChIKey is OHUZZFOJPKXNCG-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-13-19(21(26)24(23-13)16-6-3-5-15(22)11-16)12-18-8-9-20(29-18)14-4-2-7-17(10-14)25(27)28/h2-12H,1H3/b19-12-.

What are the key properties of (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one?

(4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one has a molecular weight of 407.81 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-2-(3-chlorophenyl)-5-methyl-4-[[5-(3-nitrophenyl)furan-2-yl]methylidene]pyrazol-3-one is sourced from PubChem (CID 5430014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).