2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

C19H25F2N3O5Si — CID 153278815

IUPAC2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc2c(cc1OC(F)F)CCCO2
InChIInChI=1S/C19H25F2N3O5Si/c1-30(2,3)8-7-27-12-23-18(15(11-22-23)24(25)26)14-10-16-13(5-4-6-28-16)9-17(14)29-19(20)21/h9-11,19H,4-8,12H2,1-3H3
InChIKeyLEEHJNSQRIQZNL-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.70
Rot. Bonds9

About 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153278815) has the molecular formula C19H25F2N3O5Si and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153278815
Molecular FormulaC19H25F2N3O5Si
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc2c(cc1OC(F)F)CCCO2
InChIInChI=1S/C19H25F2N3O5Si/c1-30(2,3)8-7-27-12-23-18(15(11-22-23)24(25)26)14-10-16-13(5-4-6-28-16)9-17(14)29-19(20)21/h9-11,19H,4-8,12H2,1-3H3
InChIKeyLEEHJNSQRIQZNL-UHFFFAOYSA-N
XLogP4.70
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.70
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-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153278815) is 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc2c(cc1OC(F)F)CCCO2.
What is the InChIKey of 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is LEEHJNSQRIQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O5Si/c1-30(2,3)8-7-27-12-23-18(15(11-22-23)24(25)26)14-10-16-13(5-4-6-28-16)9-17(14)29-19(20)21/h9-11,19H,4-8,12H2,1-3H3.
What are the key properties of 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 441.51 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-(difluoromethoxy)-3,4-dihydro-2H-chromen-7-yl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153278815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).