N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

C27H32N6O4 — CID 165162283

About N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (PubChem CID 165162283) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
• PubChem CID: 165162283
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide
• SMILES: Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2ccc(C(C)(C)O)n2)[n+]1[O-]
• InChI: InChI=1S/C27H32N6O4/c1-17-6-5-7-22(33(17)37)25(34)28-21-14-18-16-32(19-8-11-27(4,36)12-9-19)29-20(18)15-23(21)31-13-10-24(30-31)26(2,3)35/h5-7,10,13-16,19,35-36H,8-9,11-12H2,1-4H3,(H,28,34)
• InChIKey: MZJRJIQHNAKVRG-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 132.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?

The IUPAC name of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide (CID 165162283) is N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide.

What is the SMILES notation for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?

The canonical SMILES for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is Cc1cccc(C(=O)Nc2cc3cn(C4CCC(C)(O)CC4)nc3cc2-n2ccc(C(C)(C)O)n2)[n+]1[O-].

What is the InChIKey of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?

The InChIKey is MZJRJIQHNAKVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-17-6-5-7-22(33(17)37)25(34)28-21-14-18-16-32(19-8-11-27(4,36)12-9-19)29-20(18)15-23(21)31-13-10-24(30-31)26(2,3)35/h5-7,10,13-16,19,35-36H,8-9,11-12H2,1-4H3,(H,28,34).

What are the key properties of N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide?

N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide has a molecular weight of 504.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hydroxy-4-methylcyclohexyl)-6-[3-(2-hydroxypropan-2-yl)pyrazol-1-yl]indazol-5-yl]-6-methyl-1-oxidopyridin-1-ium-2-carboxamide is sourced from PubChem (CID 165162283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).