methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid

C58H60N12O8Si — CID 161304987

IUPACmethyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2cc(CC(=O)c3nn(COCC[Si](C)(C)C)c4cc(-c5cnn(C6CCCCO6)c5)ccc34)cn2)c1.O=C(O)c1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIInChI=1S/C35H42N6O5Si.C23H18N6O3/c1-44-35(43)28-9-7-8-25(16-28)21-39-22-26(19-36-39)17-32(42)34-30-12-11-27(29-20-37-40(23-29)33-10-5-6-13-46-33)18-31(30)41(38-34)24-45-14-15-47(2,3)4;30-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-29(13-15)12-14-2-1-3-17(6-14)23(31)32/h7-9,11-12,16,18-20,22-23,33H,5-6,10,13-15,17,21,24H2,1-4H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,31,32)
InChIKeyVICYBUAHLFIVFL-UHFFFAOYSA-N
MW1081.28 g/mol
LogP9.69
Rot. Bonds20

About methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid

methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 161304987) has the molecular formula C58H60N12O8Si and a molecular weight of 1081.28 g/mol. Its IUPAC name is methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID161304987
Molecular FormulaC58H60N12O8Si
Molecular Weight1081.28 g/mol
Exact Mass1080.44
IUPAC Namemethyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCOC(=O)c1cccc(Cn2cc(CC(=O)c3nn(COCC[Si](C)(C)C)c4cc(-c5cnn(C6CCCCO6)c5)ccc34)cn2)c1.O=C(O)c1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1
InChIInChI=1S/C35H42N6O5Si.C23H18N6O3/c1-44-35(43)28-9-7-8-25(16-28)21-39-22-26(19-36-39)17-32(42)34-30-12-11-27(29-20-37-40(23-29)33-10-5-6-13-46-33)18-31(30)41(38-34)24-45-14-15-47(2,3)4;30-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-29(13-15)12-14-2-1-3-17(6-14)23(31)32/h7-9,11-12,16,18-20,22-23,33H,5-6,10,13-15,17,21,24H2,1-4H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,31,32)
InChIKeyVICYBUAHLFIVFL-UHFFFAOYSA-N
XLogP9.69
TPSA244.84 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.28
LogP ≤ 59.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid (CID 161304987) is methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid is COC(=O)c1cccc(Cn2cc(CC(=O)c3nn(COCC[Si](C)(C)C)c4cc(-c5cnn(C6CCCCO6)c5)ccc34)cn2)c1.O=C(O)c1cccc(Cn2cc(CC(=O)c3n[nH]c4cc(-c5cn[nH]c5)ccc34)cn2)c1.
What is the InChIKey of methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is VICYBUAHLFIVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O5Si.C23H18N6O3/c1-44-35(43)28-9-7-8-25(16-28)21-39-22-26(19-36-39)17-32(42)34-30-12-11-27(29-20-37-40(23-29)33-10-5-6-13-46-33)18-31(30)41(38-34)24-45-14-15-47(2,3)4;30-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-29(13-15)12-14-2-1-3-17(6-14)23(31)32/h7-9,11-12,16,18-20,22-23,33H,5-6,10,13-15,17,21,24H2,1-4H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,31,32).
What are the key properties of methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid?
methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 1081.28 g/mol, XLogP of 9.69, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzoate;3-[[4-[2-oxo-2-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]ethyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 161304987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).