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

IUPAC5-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
SMILESC.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
InChIInChI=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
InChIKeyUYJFCWAKPSPRML-UHFFFAOYSA-N
MW1033.39 g/mol
LogP9.67
Rot. Bonds10

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 Name5-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 CID161227915
Molecular FormulaC48H48Cl3N9O9S
Molecular Weight1033.39 g/mol
Exact Mass1031.24
IUPAC Name5-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
SMILESC.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
InChIInChI=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
InChIKeyUYJFCWAKPSPRML-UHFFFAOYSA-N
XLogP9.67
TPSA225.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.39
LogP ≤ 59.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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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).