N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid

C26H31BN4O4 — CID 59019998

About N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid

N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid (PubChem CID 59019998) has the molecular formula C26H31BN4O4 and a molecular weight of 474.37 g/mol. Its IUPAC name is N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid.

Molecular Properties

• Compound Name: N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid
• PubChem CID: 59019998
• Molecular Formula: C26H31BN4O4
• Molecular Weight: 474.37 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid
• SMILES: COc1ccc(-n2nc(C(C)O)c3c2C(=O)N(c2ccc(C4(N(C)B(C)O)CC4)cc2)CC3)cc1
• InChI: InChI=1S/C26H31BN4O4/c1-17(32)23-22-13-16-30(19-7-5-18(6-8-19)26(14-15-26)29(3)27(2)34)25(33)24(22)31(28-23)20-9-11-21(35-4)12-10-20/h5-12,17,32,34H,13-16H2,1-4H3
• InChIKey: QSKNDQGSKSSCHF-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 91.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid?

The IUPAC name of N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid (CID 59019998) is N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid.

What is the SMILES notation for N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid?

The canonical SMILES for N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid is COc1ccc(-n2nc(C(C)O)c3c2C(=O)N(c2ccc(C4(N(C)B(C)O)CC4)cc2)CC3)cc1.

What is the InChIKey of N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid?

The InChIKey is QSKNDQGSKSSCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BN4O4/c1-17(32)23-22-13-16-30(19-7-5-18(6-8-19)26(14-15-26)29(3)27(2)34)25(33)24(22)31(28-23)20-9-11-21(35-4)12-10-20/h5-12,17,32,34H,13-16H2,1-4H3.

What are the key properties of N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid?

N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid has a molecular weight of 474.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-(1-hydroxyethyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]cyclopropyl]-N-dimethylboronamidic acid is sourced from PubChem (CID 59019998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).