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

C51H58N9O9S+ — CID 158711856

About methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 158711856) has the molecular formula C51H58N9O9S+ and a molecular weight of 973.15 g/mol. Its IUPAC name is methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 158711856
• Molecular Formula: C51H58N9O9S+
• Molecular Weight: 973.15 g/mol
• Exact Mass: 972.41
• IUPAC Name: methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• SMILES: C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(C[n+]2[nH]cc3cc(C)ccc32)c1.COC(=O)c1ccnc(Cn2cc3cc(C)ccc3n2)c1.Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/2C16H15N3O2.C9H11NO5S.C8H8N2.2CH4/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);2*1H4/p+1
• InChIKey: ZJAACDZIQYVIJC-UHFFFAOYSA-O
• XLogP: 8.06
• TPSA: 227.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.15
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 158711856) is methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-methylindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is C.C.COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(C[n+]2[nH]cc3cc(C)ccc32)c1.COC(=O)c1ccnc(Cn2cc3cc(C)ccc3n2)c1.Cc1ccc2[nH]ncc2c1.

What is the InChIKey of methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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 ZJAACDZIQYVIJC-UHFFFAOYSA-O. The full InChI is InChI=1S/2C16H15N3O2.C9H11NO5S.C8H8N2.2CH4/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);2*1H4/p+1.

What are the key properties of methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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-methyl-2H-indazol-1-ium-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 973.15 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methane;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-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 158711856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).