3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde

C15H23BrN4O3Si — CID 164719587

IUPAC3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
SMILESCn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H23BrN4O3Si/c1-19-15(16)12(8-17-19)14(22)13-7-11(9-21)20(18-13)10-23-5-6-24(2,3)4/h7-9,14,22H,5-6,10H2,1-4H3
InChIKeyNDWOKIYMQJBRDB-UHFFFAOYSA-N
MW415.36 g/mol
LogP2.59
Rot. Bonds8

About 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde

3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde (PubChem CID 164719587) has the molecular formula C15H23BrN4O3Si and a molecular weight of 415.36 g/mol. Its IUPAC name is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
PubChem CID164719587
Molecular FormulaC15H23BrN4O3Si
Molecular Weight415.36 g/mol
Exact Mass414.07
IUPAC Name3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
SMILESCn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br
InChIInChI=1S/C15H23BrN4O3Si/c1-19-15(16)12(8-17-19)14(22)13-7-11(9-21)20(18-13)10-23-5-6-24(2,3)4/h7-9,14,22H,5-6,10H2,1-4H3
InChIKeyNDWOKIYMQJBRDB-UHFFFAOYSA-N
XLogP2.59
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde (CID 164719587) is 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde is Cn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br.
What is the InChIKey of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde?
The InChIKey is NDWOKIYMQJBRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O3Si/c1-19-15(16)12(8-17-19)14(22)13-7-11(9-21)20(18-13)10-23-5-6-24(2,3)4/h7-9,14,22H,5-6,10H2,1-4H3.
What are the key properties of 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde?
3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde has a molecular weight of 415.36 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 164719587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).