3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide

C26H26FN4O3+ — CID 169119594

About 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide

3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide (PubChem CID 169119594) has the molecular formula C26H26FN4O3+ and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
• PubChem CID: 169119594
• Molecular Formula: C26H26FN4O3+
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide
• SMILES: Cc1cc(F)cc(-c2ccc(C(=O)N(C)Cc3c[n+](O)c(C)c4cn[nH]c34)cc2OC2CC2)c1
• InChI: InChI=1S/C26H25FN4O3/c1-15-8-18(10-20(27)9-15)22-7-4-17(11-24(22)34-21-5-6-21)26(32)30(3)13-19-14-31(33)16(2)23-12-28-29-25(19)23/h4,7-12,14,21,33H,5-6,13H2,1-3H3/p+1
• InChIKey: GXWKHAMLKKPLPS-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 82.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?

The IUPAC name of 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide (CID 169119594) is 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide.

What is the SMILES notation for 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?

The canonical SMILES for 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide is Cc1cc(F)cc(-c2ccc(C(=O)N(C)Cc3c[n+](O)c(C)c4cn[nH]c34)cc2OC2CC2)c1.

What is the InChIKey of 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?

The InChIKey is GXWKHAMLKKPLPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H25FN4O3/c1-15-8-18(10-20(27)9-15)22-7-4-17(11-24(22)34-21-5-6-21)26(32)30(3)13-19-14-31(33)16(2)23-12-28-29-25(19)23/h4,7-12,14,21,33H,5-6,13H2,1-3H3/p+1.

What are the key properties of 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide?

3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide has a molecular weight of 461.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyloxy-4-(3-fluoro-5-methylphenyl)-N-[(5-hydroxy-4-methyl-1H-pyrazolo[4,5-c]pyridin-5-ium-7-yl)methyl]-N-methylbenzamide is sourced from PubChem (CID 169119594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).