1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde

C12H22N2O2Si — CID 174060611

IUPAC1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)[C@H](O)Cn1cc(C=O)cn1
InChIInChI=1S/C12H22N2O2Si/c1-12(2,3)17(4,5)11(16)8-14-7-10(9-15)6-13-14/h6-7,9,11,16H,8H2,1-5H3/t11-/m0/s1
InChIKeyIDPCXBRGGSPBKT-NSHDSACASA-N
MW254.41 g/mol
LogP2.10
Rot. Bonds4

About 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde

1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde (PubChem CID 174060611) has the molecular formula C12H22N2O2Si and a molecular weight of 254.41 g/mol. Its IUPAC name is 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde
PubChem CID174060611
Molecular FormulaC12H22N2O2Si
Molecular Weight254.41 g/mol
Exact Mass254.15
IUPAC Name1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde
SMILESCC(C)(C)[Si](C)(C)[C@H](O)Cn1cc(C=O)cn1
InChIInChI=1S/C12H22N2O2Si/c1-12(2,3)17(4,5)11(16)8-14-7-10(9-15)6-13-14/h6-7,9,11,16H,8H2,1-5H3/t11-/m0/s1
InChIKeyIDPCXBRGGSPBKT-NSHDSACASA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
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-(3-chloropropyl)pyrazole-4-carbaldehyde
CID 54594067
1-[(4-methylphenyl)methyl]pyrazole-4-carbaldehyde
CID 43471151
1-[2-[2-(4-formylpyrazol-1-yl)ethoxy]ethyl]pyrazole-4-carbaldehyde
CID 101441562
1-(cyclopropylmethyl)pyrazole-4-carbaldehyde
CID 62726510
methyl 5-(4-formylpyrazol-1-yl)pentanoate
CID 165460763
1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrazole-4-carbaldehyde
CID 122240500
1-(trihydroxymethyl)pyrazole-4-carbaldehyde
CID 178139527
1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carbaldehyde
CID 62727818
1-[(2S)-butan-2-yl]pyrazole-4-carbaldehyde
CID 42575026
1-[2-(1-methylimidazol-2-yl)ethyl]pyrazole-4-carbaldehyde
CID 114531616
1-[(2-chloro-3-pyridinyl)methyl]pyrazole-4-carbaldehyde
CID 164719188
1-(pyridin-2-ylmethyl)pyrazole-4-carbaldehyde
CID 118380728

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde?
The IUPAC name of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde (CID 174060611) is 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde is CC(C)(C)[Si](C)(C)[C@H](O)Cn1cc(C=O)cn1.
What is the InChIKey of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde?
The InChIKey is IDPCXBRGGSPBKT-NSHDSACASA-N. The full InChI is InChI=1S/C12H22N2O2Si/c1-12(2,3)17(4,5)11(16)8-14-7-10(9-15)6-13-14/h6-7,9,11,16H,8H2,1-5H3/t11-/m0/s1.
What are the key properties of 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde?
1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde has a molecular weight of 254.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[tert-butyl(dimethyl)silyl]-2-hydroxyethyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 174060611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).