2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane

C21H22N2OSi — CID 71489509

IUPAC2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane
SMILESCOc1ccc(-c2cnn(-c3ccccc3)c2C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H22N2OSi/c1-24-19-12-10-17(11-13-19)20-16-22-23(18-8-6-5-7-9-18)21(20)14-15-25(2,3)4/h5-13,16H,1-4H3
InChIKeyLPEDBIRKJPAKOF-UHFFFAOYSA-N
MW346.51 g/mol
LogP4.78
Rot. Bonds3

About 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane

2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane (PubChem CID 71489509) has the molecular formula C21H22N2OSi and a molecular weight of 346.51 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane
PubChem CID71489509
Molecular FormulaC21H22N2OSi
Molecular Weight346.51 g/mol
Exact Mass346.15
IUPAC Name2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane
SMILESCOc1ccc(-c2cnn(-c3ccccc3)c2C#C[Si](C)(C)C)cc1
InChIInChI=1S/C21H22N2OSi/c1-24-19-12-10-17(11-13-19)20-16-22-23(18-8-6-5-7-9-18)21(20)14-15-25(2,3)4/h5-13,16H,1-4H3
InChIKeyLPEDBIRKJPAKOF-UHFFFAOYSA-N
XLogP4.78
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane (CID 71489509) is 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane is COc1ccc(-c2cnn(-c3ccccc3)c2C#C[Si](C)(C)C)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane?
The InChIKey is LPEDBIRKJPAKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OSi/c1-24-19-12-10-17(11-13-19)20-16-22-23(18-8-6-5-7-9-18)21(20)14-15-25(2,3)4/h5-13,16H,1-4H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane?
2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane has a molecular weight of 346.51 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-1-phenylpyrazol-5-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 71489509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).