propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate

C25H21BrN2O4 — CID 16761326

About propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate

propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 16761326) has the molecular formula C25H21BrN2O4 and a molecular weight of 493.36 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 16761326
• Molecular Formula: C25H21BrN2O4
• Molecular Weight: 493.36 g/mol
• Exact Mass: 492.07
• IUPAC Name: propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1
• InChI: InChI=1S/C25H21BrN2O4/c1-15(2)31-25(30)18-6-4-17(5-7-18)23-13-12-21(32-23)14-22-16(3)27-28(24(22)29)20-10-8-19(26)9-11-20/h4-15H,1-3H3/b22-14-
• InChIKey: YYVZZXYNTHDDOI-HMAPJEAMSA-N
• XLogP: 6.08
• TPSA: 72.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.36
LogP ≤ 5	6.08
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'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate (CID 16761326) is propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate is CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)OC(C)C)cc2)o1.

What is the InChIKey of propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is YYVZZXYNTHDDOI-HMAPJEAMSA-N. The full InChI is InChI=1S/C25H21BrN2O4/c1-15(2)31-25(30)18-6-4-17(5-7-18)23-13-12-21(32-23)14-22-16(3)27-28(24(22)29)20-10-8-19(26)9-11-20/h4-15H,1-3H3/b22-14-.

What are the key properties of propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate?

propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 493.36 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[5-[(Z)-[1-(4-bromophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 16761326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).