CID 162720215

C17H20BrF2N3O4Si — CID 162720215

IUPAC—
SMILESCC(C)(C)[Si]CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H20BrF2N3O4Si/c1-17(2,3)28-7-6-26-10-22-15(13(9-21-22)23(24)25)12-8-11(18)4-5-14(12)27-16(19)20/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyVBEGRIDJMWHVQR-UHFFFAOYSA-N
MW476.35 g/mol
LogP5.14
Rot. Bonds9

About CID 162720215

CID 162720215 (PubChem CID 162720215) has the molecular formula C17H20BrF2N3O4Si and a molecular weight of 476.35 g/mol.

Molecular Properties

Compound NameCID 162720215
PubChem CID162720215
Molecular FormulaC17H20BrF2N3O4Si
Molecular Weight476.35 g/mol
Exact Mass475.04
IUPAC Name—
SMILESCC(C)(C)[Si]CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F
InChIInChI=1S/C17H20BrF2N3O4Si/c1-17(2,3)28-7-6-26-10-22-15(13(9-21-22)23(24)25)12-8-11(18)4-5-14(12)27-16(19)20/h4-5,8-9,16H,6-7,10H2,1-3H3
InChIKeyVBEGRIDJMWHVQR-UHFFFAOYSA-N
XLogP5.14
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.35
LogP ≤ 55.14
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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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227
5-[5-bromo-2-(difluoromethoxy)phenyl]-4-nitro-1H-pyrazole
CID 129178213
2-[5-(5-Fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-lambda4-sulfane
CID 131982982
2-[[5-[2-(Difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912216
5-[5-Bromo-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 140912288
2-[[5-[2-(Difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912300
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
2-[[5-[2,5-Bis(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140956824
5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 142622240
2-[[5-[4-Bromo-5-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142622303
2-[[5-[5-Bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 142622304

Frequently Asked Questions

What is the IUPAC name of CID 162720215?
The IUPAC name of CID 162720215 (CID 162720215) is not available.
What is the SMILES notation for CID 162720215?
The canonical SMILES for CID 162720215 is CC(C)(C)[Si]CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)ccc1OC(F)F.
What is the InChIKey of CID 162720215?
The InChIKey is VBEGRIDJMWHVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N3O4Si/c1-17(2,3)28-7-6-26-10-22-15(13(9-21-22)23(24)25)12-8-11(18)4-5-14(12)27-16(19)20/h4-5,8-9,16H,6-7,10H2,1-3H3.
What are the key properties of CID 162720215?
CID 162720215 has a molecular weight of 476.35 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162720215 is sourced from PubChem (CID 162720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).