6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

C26H27N5O3 — CID 59019707

About 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one

6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (PubChem CID 59019707) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

Molecular Properties

• Compound Name: 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• PubChem CID: 59019707
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one
• SMILES: [C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(C3(N(C)CCO)CC3)cc1)C2=O
• InChI: InChI=1S/C26H27N5O3/c1-27-24-22-12-15-30(19-6-4-18(5-7-19)26(13-14-26)29(2)16-17-32)25(33)23(22)31(28-24)20-8-10-21(34-3)11-9-20/h4-11,32H,12-17H2,2-3H3
• InChIKey: HRJAMKLEWBEASP-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The IUPAC name of 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one (CID 59019707) is 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one.

What is the SMILES notation for 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The canonical SMILES for 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is [C-]#[N+]c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(C3(N(C)CCO)CC3)cc1)C2=O.

What is the InChIKey of 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

The InChIKey is HRJAMKLEWBEASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-27-24-22-12-15-30(19-6-4-18(5-7-19)26(13-14-26)29(2)16-17-32)25(33)23(22)31(28-24)20-8-10-21(34-3)11-9-20/h4-11,32H,12-17H2,2-3H3.

What are the key properties of 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one?

6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one has a molecular weight of 457.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1-[2-hydroxyethyl(methyl)amino]cyclopropyl]phenyl]-3-isocyano-1-(4-methoxyphenyl)-4,5-dihydropyrazolo[5,4-c]pyridin-7-one is sourced from PubChem (CID 59019707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).