5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde

C30H45Br2IN8O6Si2 — CID 164982380

IUPAC5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(C=O)cc1C=O.Cn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br.Cn1ncc(I)c1Br
InChIInChI=1S/C15H23BrN4O3Si.C11H18N2O3Si.C4H4BrIN2/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;1-17(2,3)5-4-16-9-13-11(8-15)6-10(7-14)12-13;1-8-4(5)3(6)2-7-8/h7-9,14,22H,5-6,10H2,1-4H3;6-8H,4-5,9H2,1-3H3;2H,1H3
InChIKeyFRFYUHMLWLUYHZ-UHFFFAOYSA-N
MW956.62 g/mol
LogP6.19
Rot. Bonds15

About 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde

5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde (PubChem CID 164982380) has the molecular formula C30H45Br2IN8O6Si2 and a molecular weight of 956.62 g/mol. Its IUPAC name is 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde.

Molecular Properties

Compound Name5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde
PubChem CID164982380
Molecular FormulaC30H45Br2IN8O6Si2
Molecular Weight956.62 g/mol
Exact Mass954.04
IUPAC Name5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde
SMILESC[Si](C)(C)CCOCn1nc(C=O)cc1C=O.Cn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br.Cn1ncc(I)c1Br
InChIInChI=1S/C15H23BrN4O3Si.C11H18N2O3Si.C4H4BrIN2/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;1-17(2,3)5-4-16-9-13-11(8-15)6-10(7-14)12-13;1-8-4(5)3(6)2-7-8/h7-9,14,22H,5-6,10H2,1-4H3;6-8H,4-5,9H2,1-3H3;2H,1H3
InChIKeyFRFYUHMLWLUYHZ-UHFFFAOYSA-N
XLogP6.19
TPSA161.18 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(5-Bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde
CID 164719587
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-(3-ethyl-1-methylpyrazol-5-yl)methanol;3-ethyl-1-methylpyrazole-5-carbaldehyde
CID 165042534
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methanol;3-(cyclopropylmethyl)-1-methylpyrazole-5-carbaldehyde
CID 165079784
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[5-(cyclopropylmethyl)-1-methylpyrazol-3-yl]methanol;5-(cyclopropylmethyl)-1-methylpyrazole-3-carbaldehyde
CID 165097846
3-Bromo-4-iodo-1-methylpyrazole;(3-bromo-1-methylpyrazol-4-yl)-[3-(2,2-difluoroethyl)-1-methylpyrazol-5-yl]methanol;3-(2,2-difluoroethyl)-1-methylpyrazole-5-carbaldehyde
CID 165109402

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde?
The IUPAC name of 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde (CID 164982380) is 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde.
What is the SMILES notation for 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde?
The canonical SMILES for 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde is C[Si](C)(C)CCOCn1nc(C=O)cc1C=O.Cn1ncc(C(O)c2cc(C=O)n(COCC[Si](C)(C)C)n2)c1Br.Cn1ncc(I)c1Br.
What is the InChIKey of 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde?
The InChIKey is FRFYUHMLWLUYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O3Si.C11H18N2O3Si.C4H4BrIN2/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;1-17(2,3)5-4-16-9-13-11(8-15)6-10(7-14)12-13;1-8-4(5)3(6)2-7-8/h7-9,14,22H,5-6,10H2,1-4H3;6-8H,4-5,9H2,1-3H3;2H,1H3.
What are the key properties of 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde?
5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde has a molecular weight of 956.62 g/mol, XLogP of 6.19, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-iodo-1-methylpyrazole;3-[(5-bromo-1-methylpyrazol-4-yl)-hydroxymethyl]-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbaldehyde;1-(2-trimethylsilylethoxymethyl)pyrazole-3,5-dicarbaldehyde is sourced from PubChem (CID 164982380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).