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

IUPACmethane;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
SMILESC.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
InChIInChI=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
InChIKeyZGSBCKKCDQPASY-UHFFFAOYSA-N
MW956.09 g/mol
LogP8.00
Rot. Bonds10

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 Namemethane;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 CID162115494
Molecular FormulaC50H53N9O9S
Molecular Weight956.09 g/mol
Exact Mass955.37
IUPAC Namemethane;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
SMILESC.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
InChIInChI=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
InChIKeyZGSBCKKCDQPASY-UHFFFAOYSA-N
XLogP8.00
TPSA225.26 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.09
LogP ≤ 58.00
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 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).