3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone

C57H57N17O4Si — CID 158407690

IUPAC3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)Cc2cnn(Cc3cccc(C#N)c3)c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.O=C(Cc1cnn(Cc2cccc(-c3nn[nH]n3)c2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C34H39N7O3Si.C23H18N10O/c1-45(2,3)14-13-43-24-41-31-17-28(29-20-37-40(23-29)33-9-4-5-12-44-33)10-11-30(31)34(38-41)32(42)16-27-19-36-39(22-27)21-26-8-6-7-25(15-26)18-35;34-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-33(13-15)12-14-2-1-3-17(6-14)23-29-31-32-30-23/h6-8,10-11,15,17,19-20,22-23,33H,4-5,9,12-14,16,21,24H2,1-3H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,29,30,31,32)
InChIKeyGYXFBEXOFJVFOB-UHFFFAOYSA-N
MW1072.28 g/mol
LogP9.26
Rot. Bonds19

About 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone

3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone (PubChem CID 158407690) has the molecular formula C57H57N17O4Si and a molecular weight of 1072.28 g/mol. Its IUPAC name is 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
PubChem CID158407690
Molecular FormulaC57H57N17O4Si
Molecular Weight1072.28 g/mol
Exact Mass1071.45
IUPAC Name3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
SMILESC[Si](C)(C)CCOCn1nc(C(=O)Cc2cnn(Cc3cccc(C#N)c3)c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.O=C(Cc1cnn(Cc2cccc(-c3nn[nH]n3)c2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12
InChIInChI=1S/C34H39N7O3Si.C23H18N10O/c1-45(2,3)14-13-43-24-41-31-17-28(29-20-37-40(23-29)33-9-4-5-12-44-33)10-11-30(31)34(38-41)32(42)16-27-19-36-39(22-27)21-26-8-6-7-25(15-26)18-35;34-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-33(13-15)12-14-2-1-3-17(6-14)23-29-31-32-30-23/h6-8,10-11,15,17,19-20,22-23,33H,4-5,9,12-14,16,21,24H2,1-3H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,29,30,31,32)
InChIKeyGYXFBEXOFJVFOB-UHFFFAOYSA-N
XLogP9.26
TPSA259.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.28
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone (CID 158407690) is 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone is C[Si](C)(C)CCOCn1nc(C(=O)Cc2cnn(Cc3cccc(C#N)c3)c2)c2ccc(-c3cnn(C4CCCCO4)c3)cc21.O=C(Cc1cnn(Cc2cccc(-c3nn[nH]n3)c2)c1)c1n[nH]c2cc(-c3cn[nH]c3)ccc12.
What is the InChIKey of 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
The InChIKey is GYXFBEXOFJVFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3Si.C23H18N10O/c1-45(2,3)14-13-43-24-41-31-17-28(29-20-37-40(23-29)33-9-4-5-12-44-33)10-11-30(31)34(38-41)32(42)16-27-19-36-39(22-27)21-26-8-6-7-25(15-26)18-35;34-21(22-19-5-4-16(8-20(19)27-28-22)18-10-24-25-11-18)7-15-9-26-33(13-15)12-14-2-1-3-17(6-14)23-29-31-32-30-23/h6-8,10-11,15,17,19-20,22-23,33H,4-5,9,12-14,16,21,24H2,1-3H3;1-6,8-11,13H,7,12H2,(H,24,25)(H,27,28)(H,29,30,31,32).
What are the key properties of 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone?
3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone has a molecular weight of 1072.28 g/mol, XLogP of 9.26, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[6-[1-(oxan-2-yl)pyrazol-4-yl]-1-(2-trimethylsilylethoxymethyl)indazol-3-yl]-2-oxoethyl]pyrazol-1-yl]methyl]benzonitrile;1-[6-(1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-[1-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 158407690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).