2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane

C16H22FN3O4Si — CID 66850948

IUPAC2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane
SMILESCOc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOC[Si](C)(C)C
InChIInChI=1S/C16H22FN3O4Si/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyYSSLERQZPAVTIK-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.50
Rot. Bonds8

About 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane

2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane (PubChem CID 66850948) has the molecular formula C16H22FN3O4Si and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane.

Molecular Properties

Compound Name2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane
PubChem CID66850948
Molecular FormulaC16H22FN3O4Si
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane
SMILESCOc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOC[Si](C)(C)C
InChIInChI=1S/C16H22FN3O4Si/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeyYSSLERQZPAVTIK-UHFFFAOYSA-N
XLogP3.50
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane?
The IUPAC name of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane (CID 66850948) is 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane.
What is the SMILES notation for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane?
The canonical SMILES for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane is COc1ccc(F)cc1-c1c([N+](=O)[O-])cnn1CCOC[Si](C)(C)C.
What is the InChIKey of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane?
The InChIKey is YSSLERQZPAVTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4Si/c1-23-15-6-5-12(17)9-13(15)16-14(20(21)22)10-18-19(16)7-8-24-11-25(2,3)4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane?
2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane has a molecular weight of 367.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane is sourced from PubChem (CID 66850948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).