methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

C50H53N9O9S — CID 162115494

About methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate

methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 162115494) has the molecular formula C50H53N9O9S and a molecular weight of 956.09 g/mol. Its IUPAC name is methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 162115494
• Molecular Formula: C50H53N9O9S
• Molecular Weight: 956.09 g/mol
• Exact Mass: 955.37
• IUPAC Name: methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• SMILES: C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2cc3cc(C)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(C)ccc32)c1.Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/2C16H15N3O2.C9H11NO5S.C8H8N2.CH4/c1-11-3-4-15-13(7-11)9-19(18-15)10-14-8-12(5-6-17-14)16(20)21-2;1-11-3-4-15-13(7-11)9-18-19(15)10-14-8-12(5-6-17-14)16(20)21-2;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;1-6-2-3-8-7(4-6)5-9-10-8;/h2*3-9H,10H2,1-2H3;3-5H,6H2,1-2H3;2-5H,1H3,(H,9,10);1H4
• InChIKey: ZGSBCKKCDQPASY-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 225.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.09
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The IUPAC name of methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 162115494) is methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

What is the SMILES notation for methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The canonical SMILES for methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(Cn2cc3cc(C)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(C)ccc32)c1.Cc1ccc2[nH]ncc2c1.

What is the InChIKey of methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The InChIKey is ZGSBCKKCDQPASY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H15N3O2.C9H11NO5S.C8H8N2.CH4/c1-11-3-4-15-13(7-11)9-19(18-15)10-14-8-12(5-6-17-14)16(20)21-2;1-11-3-4-15-13(7-11)9-18-19(15)10-14-8-12(5-6-17-14)16(20)21-2;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;1-6-2-3-8-7(4-6)5-9-10-8;/h2*3-9H,10H2,1-2H3;3-5H,6H2,1-2H3;2-5H,1H3,(H,9,10);1H4.

What are the key properties of methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 956.09 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-methyl-1H-indazole;methyl 2-[(5-methylindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 162115494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).