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

C48H47ClN9O9S+ — CID 158173756

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

methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 158173756) has the molecular formula C48H47ClN9O9S+ and a molecular weight of 961.48 g/mol. Its IUPAC name is methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 158173756
• Molecular Formula: C48H47ClN9O9S+
• Molecular Weight: 961.48 g/mol
• Exact Mass: 960.29
• IUPAC Name: methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(C[n+]2[nH]cc3cc(C)ccc32)c1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Cc1ccc2[nH]ncc2c1
• InChI: InChI=1S/C16H15N3O2.C15H12ClN3O2.C9H11NO5S.C8H8N2/c1-11-3-4-15-13(7-11)9-18-19(15)10-14-8-12(5-6-17-14)16(20)21-2;1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;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/h3-9H,10H2,1-2H3;2-8H,9H2,1H3;3-5H,6H2,1-2H3;2-5H,1H3,(H,9,10)/p+1
• InChIKey: FLNQCQQWWGOXQZ-UHFFFAOYSA-O
• XLogP: 7.13
• TPSA: 227.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.48
LogP ≤ 5	7.13
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 methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The IUPAC name of methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 158173756) is methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

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

The canonical SMILES for methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is COC(=O)c1ccnc(COS(C)(=O)=O)c1.COC(=O)c1ccnc(C[n+]2[nH]cc3cc(C)ccc32)c1.COC(=O)c1ccnc(Cn2cc3cc(Cl)ccc3n2)c1.Cc1ccc2[nH]ncc2c1.

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

The InChIKey is FLNQCQQWWGOXQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O2.C15H12ClN3O2.C9H11NO5S.C8H8N2/c1-11-3-4-15-13(7-11)9-18-19(15)10-14-8-12(5-6-17-14)16(20)21-2;1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;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/h3-9H,10H2,1-2H3;2-8H,9H2,1H3;3-5H,6H2,1-2H3;2-5H,1H3,(H,9,10)/p+1.

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

methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 961.48 g/mol, XLogP of 7.13, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;5-methyl-1H-indazole;methyl 2-[(5-methyl-2H-indazol-1-ium-1-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 158173756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).