methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate

C46H55N10O6Si2+ — CID 159103703

IUPACmethyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-n2nccc2-c2ccc3cnn(COCC[Si](C)(C)C)c3c2)c1.COC(=O)c1ccnc(-n2nccc2C2=CC3=N[N+](COCC[Si](C)(C)C)=CC3C=C2)c1
InChIInChI=1S/C23H28N5O3Si.C23H27N5O3Si/c1-30-23(29)18-7-9-24-22(14-18)28-21(8-10-25-28)17-5-6-19-15-27(26-20(19)13-17)16-31-11-12-32(2,3)4;1-30-23(29)18-7-9-24-22(14-18)28-20(8-10-25-28)17-5-6-19-15-26-27(21(19)13-17)16-31-11-12-32(2,3)4/h5-10,13-15,19H,11-12,16H2,1-4H3;5-10,13-15H,11-12,16H2,1-4H3/q+1;
InChIKeyWNTHTGZEZNAFAT-UHFFFAOYSA-N
MW900.18 g/mol
LogP7.77
Rot. Bonds16

About methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate

methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate (PubChem CID 159103703) has the molecular formula C46H55N10O6Si2+ and a molecular weight of 900.18 g/mol. Its IUPAC name is methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
PubChem CID159103703
Molecular FormulaC46H55N10O6Si2+
Molecular Weight900.18 g/mol
Exact Mass899.38
IUPAC Namemethyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-n2nccc2-c2ccc3cnn(COCC[Si](C)(C)C)c3c2)c1.COC(=O)c1ccnc(-n2nccc2C2=CC3=N[N+](COCC[Si](C)(C)C)=CC3C=C2)c1
InChIInChI=1S/C23H28N5O3Si.C23H27N5O3Si/c1-30-23(29)18-7-9-24-22(14-18)28-21(8-10-25-28)17-5-6-19-15-27(26-20(19)13-17)16-31-11-12-32(2,3)4;1-30-23(29)18-7-9-24-22(14-18)28-20(8-10-25-28)17-5-6-19-15-26-27(21(19)13-17)16-31-11-12-32(2,3)4/h5-10,13-15,19H,11-12,16H2,1-4H3;5-10,13-15H,11-12,16H2,1-4H3/q+1;
InChIKeyWNTHTGZEZNAFAT-UHFFFAOYSA-N
XLogP7.77
TPSA165.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.18
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate with MolForge

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Related Compounds

ethyl 4-(2-methyl-2H-indazol-6-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89629948
prop-2-en-1-yl 4-(2-methyl-2H-indazol-6-yl)-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 89630017
methyl 2-[5-(1H-indazol-6-yl)pyrazol-1-yl]pyridine-4-carboxylate
CID 90205112
Methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
CID 90205318
2-[5-[1-(2-Trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90210974
2-[5-[2-(2-Trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 90211025
Methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
CID 90211074
Methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate
CID 157176262
2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 157615015
Methyl 2-bromo-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate;methyl 2-(1,6-dimethylindazol-3-yl)-5-(2,2-dimethylpropanoyloxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 157710878
2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile;2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carbonitrile
CID 158358873
2-[5-[1-(2-Trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylic acid
CID 160787664

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate (CID 159103703) is methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(-n2nccc2-c2ccc3cnn(COCC[Si](C)(C)C)c3c2)c1.COC(=O)c1ccnc(-n2nccc2C2=CC3=N[N+](COCC[Si](C)(C)C)=CC3C=C2)c1.
What is the InChIKey of methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate?
The InChIKey is WNTHTGZEZNAFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N5O3Si.C23H27N5O3Si/c1-30-23(29)18-7-9-24-22(14-18)28-21(8-10-25-28)17-5-6-19-15-27(26-20(19)13-17)16-31-11-12-32(2,3)4;1-30-23(29)18-7-9-24-22(14-18)28-20(8-10-25-28)17-5-6-19-15-26-27(21(19)13-17)16-31-11-12-32(2,3)4/h5-10,13-15,19H,11-12,16H2,1-4H3;5-10,13-15H,11-12,16H2,1-4H3/q+1;.
What are the key properties of methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate?
methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate has a molecular weight of 900.18 g/mol, XLogP of 7.77, 16 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(2-trimethylsilylethoxymethyl)-3aH-indazol-2-ium-6-yl]pyrazol-1-yl]pyridine-4-carboxylate;methyl 2-[5-[1-(2-trimethylsilylethoxymethyl)indazol-6-yl]pyrazol-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 159103703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).