ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate

C28H28N6O4 — CID 118137573

About ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate

ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate (PubChem CID 118137573) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate
• PubChem CID: 118137573
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1C1(CC1)CN(c1ccc(C3(CN=[N+]=[N-])CC3)cc1)C2=O
• InChI: InChI=1S/C28H28N6O4/c1-3-38-26(36)23-22-24(34(31-23)20-8-10-21(37-2)11-9-20)25(35)33(17-28(22)14-15-28)19-6-4-18(5-7-19)27(12-13-27)16-30-32-29/h4-11H,3,12-17H2,1-2H3
• InChIKey: ZHQFOFIAJZODJG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 122.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate?

The IUPAC name of ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate (CID 118137573) is ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate.

What is the SMILES notation for ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate?

The canonical SMILES for ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate is CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1C1(CC1)CN(c1ccc(C3(CN=[N+]=[N-])CC3)cc1)C2=O.

What is the InChIKey of ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate?

The InChIKey is ZHQFOFIAJZODJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-38-26(36)23-22-24(34(31-23)20-8-10-21(37-2)11-9-20)25(35)33(17-28(22)14-15-28)19-6-4-18(5-7-19)27(12-13-27)16-30-32-29/h4-11H,3,12-17H2,1-2H3.

What are the key properties of ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate?

ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate has a molecular weight of 512.57 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[4-[1-(azidomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-7-oxospiro[5H-pyrazolo[5,4-c]pyridine-4,1'-cyclopropane]-3-carboxylate is sourced from PubChem (CID 118137573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).