2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol

C20H31BrN2O2Si — CID 140753812

IUPAC2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(CO[Si](C)(C)C(C)(C)C)nn1Cc1cccc(Br)c1
InChIInChI=1S/C20H31BrN2O2Si/c1-19(2,3)26(6,7)25-14-17-12-18(20(4,5)24)23(22-17)13-15-9-8-10-16(21)11-15/h8-12,24H,13-14H2,1-7H3
InChIKeyVIGKJWVFCBJUCT-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.44
Rot. Bonds6

About 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol

2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol (PubChem CID 140753812) has the molecular formula C20H31BrN2O2Si and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol
PubChem CID140753812
Molecular FormulaC20H31BrN2O2Si
Molecular Weight439.47 g/mol
Exact Mass438.13
IUPAC Name2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol
SMILESCC(C)(O)c1cc(CO[Si](C)(C)C(C)(C)C)nn1Cc1cccc(Br)c1
InChIInChI=1S/C20H31BrN2O2Si/c1-19(2,3)26(6,7)25-14-17-12-18(20(4,5)24)23(22-17)13-15-9-8-10-16(21)11-15/h8-12,24H,13-14H2,1-7H3
InChIKeyVIGKJWVFCBJUCT-UHFFFAOYSA-N
XLogP5.44
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromophenyl)methyl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
CID 140753775
2-(3-bromophenyl)ethoxy-tert-butyl-dimethylsilane
CID 11515183
1-(3-bromophenyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-amine
CID 176757799
3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenol
CID 14940556
[3-(bromomethyl)phenyl]methoxy-tert-butyl-dimethylsilane;[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methanol
CID 159353997
[1-[(3-bromophenyl)methyl]-3-tert-butyl-5-chloropyrazol-4-yl]methanol
CID 63276258
[3-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]methanamine
CID 22049979
1-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazole-3-carbaldehyde
CID 140753736
(4-bromophenyl)methoxy-tert-butyl-dimethylsilane
CID 10859583
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
[5-(3-bromophenyl)furan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 19006181
tert-butyl-dimethyl-[(3-methylphenyl)methoxy]silane
CID 22967275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol?
The IUPAC name of 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol (CID 140753812) is 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol is CC(C)(O)c1cc(CO[Si](C)(C)C(C)(C)C)nn1Cc1cccc(Br)c1.
What is the InChIKey of 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol?
The InChIKey is VIGKJWVFCBJUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O2Si/c1-19(2,3)26(6,7)25-14-17-12-18(20(4,5)24)23(22-17)13-15-9-8-10-16(21)11-15/h8-12,24H,13-14H2,1-7H3.
What are the key properties of 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol?
2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol has a molecular weight of 439.47 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-bromophenyl)methyl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 140753812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).