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

C48H48Cl3N9O9S — CID 161227915

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

5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (PubChem CID 161227915) has the molecular formula C48H48Cl3N9O9S and a molecular weight of 1033.39 g/mol. Its IUPAC name is 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate
• PubChem CID: 161227915
• Molecular Formula: C48H48Cl3N9O9S
• Molecular Weight: 1033.39 g/mol
• Exact Mass: 1031.24
• IUPAC Name: 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-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(Cn2cc3cc(Cl)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1.Clc1ccc2[nH]ncc2c1
• InChI: InChI=1S/2C15H12ClN3O2.C9H11NO5S.C7H5ClN2.2CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-21-15(20)10-4-5-17-13(7-10)9-19-14-3-2-12(16)6-11(14)8-18-19;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;8-6-1-2-7-5(3-6)4-9-10-7;;/h2*2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-4H,(H,9,10);2*1H4
• InChIKey: UYJFCWAKPSPRML-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 225.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.39
LogP ≤ 5	9.67
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 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate?

The IUPAC name of 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate (CID 161227915) is 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate.

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

The canonical SMILES for 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-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(Cn2cc3cc(Cl)ccc3n2)c1.COC(=O)c1ccnc(Cn2ncc3cc(Cl)ccc32)c1.Clc1ccc2[nH]ncc2c1.

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

The InChIKey is UYJFCWAKPSPRML-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12ClN3O2.C9H11NO5S.C7H5ClN2.2CH4/c1-21-15(20)10-4-5-17-13(7-10)9-19-8-11-6-12(16)2-3-14(11)18-19;1-21-15(20)10-4-5-17-13(7-10)9-19-14-3-2-12(16)6-11(14)8-18-19;1-14-9(11)7-3-4-10-8(5-7)6-15-16(2,12)13;8-6-1-2-7-5(3-6)4-9-10-7;;/h2*2-8H,9H2,1H3;3-5H,6H2,1-2H3;1-4H,(H,9,10);2*1H4.

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

5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate has a molecular weight of 1033.39 g/mol, XLogP of 9.67, 10 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1H-indazole;methane;methyl 2-[(5-chloroindazol-1-yl)methyl]pyridine-4-carboxylate;methyl 2-[(5-chloroindazol-2-yl)methyl]pyridine-4-carboxylate;methyl 2-(methylsulfonyloxymethyl)pyridine-4-carboxylate is sourced from PubChem (CID 161227915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).