ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H21IN4O5 — CID 19440159

About ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19440159) has the molecular formula C27H21IN4O5 and a molecular weight of 608.39 g/mol. Its IUPAC name is ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19440159
• Molecular Formula: C27H21IN4O5
• Molecular Weight: 608.39 g/mol
• Exact Mass: 608.06
• IUPAC Name: ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(COc5ccc(I)cc5)o4)c3)ccnc12
• InChI: InChI=1S/C27H21IN4O5/c1-2-35-27(34)22-15-30-32-23(12-13-29-25(22)32)17-4-3-5-19(14-17)31-26(33)24-11-10-21(37-24)16-36-20-8-6-18(28)7-9-20/h3-15H,2,16H2,1H3,(H,31,33)
• InChIKey: ASYVUIVAXSFYIZ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.39
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19440159) is ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(COc5ccc(I)cc5)o4)c3)ccnc12.

What is the InChIKey of ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is ASYVUIVAXSFYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21IN4O5/c1-2-35-27(34)22-15-30-32-23(12-13-29-25(22)32)17-4-3-5-19(14-17)31-26(33)24-11-10-21(37-24)16-36-20-8-6-18(28)7-9-20/h3-15H,2,16H2,1H3,(H,31,33).

What are the key properties of ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 608.39 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[5-[(4-iodophenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19440159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).