ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

C19H30N4O3Si — CID 90036905

IUPACethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CC(c1cnn(COCC[Si](C)(C)C)c1)CC2
InChIInChI=1S/C19H30N4O3Si/c1-5-26-19(24)18-16-10-14(6-7-17(16)21-22-18)15-11-20-23(12-15)13-25-8-9-27(2,3)4/h11-12,14H,5-10,13H2,1-4H3,(H,21,22)
InChIKeyDVVBGQCUAIPCQY-UHFFFAOYSA-N
MW390.56 g/mol
LogP3.37
Rot. Bonds8

About ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate

ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate (PubChem CID 90036905) has the molecular formula C19H30N4O3Si and a molecular weight of 390.56 g/mol. Its IUPAC name is ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
PubChem CID90036905
Molecular FormulaC19H30N4O3Si
Molecular Weight390.56 g/mol
Exact Mass390.21
IUPAC Nameethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2c1CC(c1cnn(COCC[Si](C)(C)C)c1)CC2
InChIInChI=1S/C19H30N4O3Si/c1-5-26-19(24)18-16-10-14(6-7-17(16)21-22-18)15-11-20-23(12-15)13-25-8-9-27(2,3)4/h11-12,14H,5-10,13H2,1-4H3,(H,21,22)
InChIKeyDVVBGQCUAIPCQY-UHFFFAOYSA-N
XLogP3.37
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate (CID 90036905) is ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate is CCOC(=O)c1n[nH]c2c1CC(c1cnn(COCC[Si](C)(C)C)c1)CC2.
What is the InChIKey of ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
The InChIKey is DVVBGQCUAIPCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3Si/c1-5-26-19(24)18-16-10-14(6-7-17(16)21-22-18)15-11-20-23(12-15)13-25-8-9-27(2,3)4/h11-12,14H,5-10,13H2,1-4H3,(H,21,22).
What are the key properties of ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate?
ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate has a molecular weight of 390.56 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxylate is sourced from PubChem (CID 90036905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).