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

C28H24N4O6 — CID 19412777

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

ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 19412777) has the molecular formula C28H24N4O6 and a molecular weight of 512.52 g/mol. Its IUPAC name is ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 19412777
• Molecular Formula: C28H24N4O6
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.17
• IUPAC Name: ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(COc5cccc(OC)c5)o4)c3)ccnc12
• InChI: InChI=1S/C28H24N4O6/c1-3-36-28(34)23-16-30-32-24(12-13-29-26(23)32)18-6-4-7-19(14-18)31-27(33)25-11-10-22(38-25)17-37-21-9-5-8-20(15-21)35-2/h4-16H,3,17H2,1-2H3,(H,31,33)
• InChIKey: WJVBSBJIUMHDKP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 117.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 19412777) is ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

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

The canonical SMILES for ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(-c3cccc(NC(=O)c4ccc(COc5cccc(OC)c5)o4)c3)ccnc12.

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

The InChIKey is WJVBSBJIUMHDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6/c1-3-36-28(34)23-16-30-32-24(12-13-29-26(23)32)18-6-4-7-19(14-18)31-27(33)25-11-10-22(38-25)17-37-21-9-5-8-20(15-21)35-2/h4-16H,3,17H2,1-2H3,(H,31,33).

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

ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[3-[[5-[(3-methoxyphenoxy)methyl]furan-2-carbonyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 19412777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).