3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C22H21IN2O5 — CID 50887414

About 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 50887414) has the molecular formula C22H21IN2O5 and a molecular weight of 520.32 g/mol. Its IUPAC name is 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• PubChem CID: 50887414
• Molecular Formula: C22H21IN2O5
• Molecular Weight: 520.32 g/mol
• Exact Mass: 520.05
• IUPAC Name: 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
• SMILES: COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(I)c1OC(C)C
• InChI: InChI=1S/C22H21IN2O5/c1-12(2)30-20-18(23)9-14(10-19(20)29-4)8-17-13(3)24-25(21(17)26)16-7-5-6-15(11-16)22(27)28/h5-12H,1-4H3,(H,27,28)/b17-8-
• InChIKey: QRBIOMGQBVANOB-IUXPMGMMSA-N
• XLogP: 4.59
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.32
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The IUPAC name of 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 50887414) is 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

What is the SMILES notation for 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The canonical SMILES for 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc(I)c1OC(C)C.

What is the InChIKey of 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

The InChIKey is QRBIOMGQBVANOB-IUXPMGMMSA-N. The full InChI is InChI=1S/C22H21IN2O5/c1-12(2)30-20-18(23)9-14(10-19(20)29-4)8-17-13(3)24-25(21(17)26)16-7-5-6-15(11-16)22(27)28/h5-12H,1-4H3,(H,27,28)/b17-8-.

What are the key properties of 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?

3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 520.32 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z)-4-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 50887414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).