2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid

C15H26N2O3Si — CID 175011224

IUPAC2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/c1cnn(CC(=O)O)c1
InChIInChI=1S/C15H26N2O3Si/c1-15(2,3)21(4,5)20-9-7-6-8-13-10-16-17(11-13)12-14(18)19/h6,8,10-11H,7,9,12H2,1-5H3,(H,18,19)/b8-6+
InChIKeyPMJAZAXFYNNVDL-SOFGYWHQSA-N
MW310.47 g/mol
LogP3.39
Rot. Bonds7

About 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid

2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid (PubChem CID 175011224) has the molecular formula C15H26N2O3Si and a molecular weight of 310.47 g/mol. Its IUPAC name is 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid
PubChem CID175011224
Molecular FormulaC15H26N2O3Si
Molecular Weight310.47 g/mol
Exact Mass310.17
IUPAC Name2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)OCC/C=C/c1cnn(CC(=O)O)c1
InChIInChI=1S/C15H26N2O3Si/c1-15(2,3)21(4,5)20-9-7-6-8-13-10-16-17(11-13)12-14(18)19/h6,8,10-11H,7,9,12H2,1-5H3,(H,18,19)/b8-6+
InChIKeyPMJAZAXFYNNVDL-SOFGYWHQSA-N
XLogP3.39
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid (CID 175011224) is 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid is CC(C)(C)[Si](C)(C)OCC/C=C/c1cnn(CC(=O)O)c1.
What is the InChIKey of 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid?
The InChIKey is PMJAZAXFYNNVDL-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H26N2O3Si/c1-15(2,3)21(4,5)20-9-7-6-8-13-10-16-17(11-13)12-14(18)19/h6,8,10-11H,7,9,12H2,1-5H3,(H,18,19)/b8-6+.
What are the key properties of 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid?
2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid has a molecular weight of 310.47 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-1-enyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 175011224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).