2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

C17H25F4N5O3Si — CID 175926413

IUPAC2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC(c1cn(COCC[Si](C)(C)C)nc1CC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C17H25F4N5O3Si/c1-5-14(25-10-15(26(27)28)16(18)23-25)12-9-24(11-29-6-7-30(2,3)4)22-13(12)8-17(19,20)21/h9-10,14H,5-8,11H2,1-4H3
InChIKeyJRVHOULPPPUYHI-UHFFFAOYSA-N
MW451.50 g/mol
LogP4.54
Rot. Bonds10

About 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 175926413) has the molecular formula C17H25F4N5O3Si and a molecular weight of 451.50 g/mol. Its IUPAC name is 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID175926413
Molecular FormulaC17H25F4N5O3Si
Molecular Weight451.50 g/mol
Exact Mass451.17
IUPAC Name2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCCC(c1cn(COCC[Si](C)(C)C)nc1CC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1
InChIInChI=1S/C17H25F4N5O3Si/c1-5-14(25-10-15(26(27)28)16(18)23-25)12-9-24(11-29-6-7-30(2,3)4)22-13(12)8-17(19,20)21/h9-10,14H,5-8,11H2,1-4H3
InChIKeyJRVHOULPPPUYHI-UHFFFAOYSA-N
XLogP4.54
TPSA88.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 175926413) is 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is CCC(c1cn(COCC[Si](C)(C)C)nc1CC(F)(F)F)n1cc([N+](=O)[O-])c(F)n1.
What is the InChIKey of 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is JRVHOULPPPUYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F4N5O3Si/c1-5-14(25-10-15(26(27)28)16(18)23-25)12-9-24(11-29-6-7-30(2,3)4)22-13(12)8-17(19,20)21/h9-10,14H,5-8,11H2,1-4H3.
What are the key properties of 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 451.50 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(3-fluoro-4-nitropyrazol-1-yl)propyl]-3-(2,2,2-trifluoroethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 175926413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).