1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde

C18H25BrN2O2Si — CID 140753775

IUPAC1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=O)nn1Cc1cccc(Br)c1
InChIInChI=1S/C18H25BrN2O2Si/c1-18(2,3)24(4,5)23-13-17-10-16(12-22)20-21(17)11-14-7-6-8-15(19)9-14/h6-10,12H,11,13H2,1-5H3
InChIKeyNUQAWMZMIGOMEU-UHFFFAOYSA-N
MW409.40 g/mol
LogP5.03
Rot. Bonds6

About 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde

1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde (PubChem CID 140753775) has the molecular formula C18H25BrN2O2Si and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
PubChem CID140753775
Molecular FormulaC18H25BrN2O2Si
Molecular Weight409.40 g/mol
Exact Mass408.09
IUPAC Name1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)OCc1cc(C=O)nn1Cc1cccc(Br)c1
InChIInChI=1S/C18H25BrN2O2Si/c1-18(2,3)24(4,5)23-13-17-10-16(12-22)20-21(17)11-14-7-6-8-15(19)9-14/h6-10,12H,11,13H2,1-5H3
InChIKeyNUQAWMZMIGOMEU-UHFFFAOYSA-N
XLogP5.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.40
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
CID 140753736
2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol
CID 140753812
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
1-(3-bromophenyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-amine
CID 176757799
2-bromo-4-[[tert-butyl(dimethyl)silyl]oxymethyl]benzaldehyde
CID 171089629
5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyridine-2-carbaldehyde
CID 6425101
(4-bromophenyl)methoxy-tert-butyl-dimethylsilane
CID 10859583
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
(3-benzylimidazol-4-yl)methoxy-tert-butyl-dimethylsilane
CID 14410060
[5-(3-bromophenyl)furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 19006181
3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol
CID 14940556
tert-butyl-dimethyl-[(3-methylphenyl)methoxy]silane
CID 22967275

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde (CID 140753775) is 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde is CC(C)(C)[Si](C)(C)OCc1cc(C=O)nn1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde?
The InChIKey is NUQAWMZMIGOMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2Si/c1-18(2,3)24(4,5)23-13-17-10-16(12-22)20-21(17)11-14-7-6-8-15(19)9-14/h6-10,12H,11,13H2,1-5H3.
What are the key properties of 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde?
1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde has a molecular weight of 409.40 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde is sourced from PubChem (CID 140753775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).