tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

C20H30F2N4O4Si — CID 171084753

IUPACtert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1C(C)(F)F
InChIInChI=1S/C20H30F2N4O4Si/c1-14-16(26(27)28)18(29-12-9-13-30-31(6,7)19(2,3)4)24-25(14)15-10-8-11-23-17(15)20(5,21)22/h8,10-11H,9,12-13H2,1-7H3
InChIKeyIHHNFGZSDHMLES-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.39
Rot. Bonds9

About tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084753) has the molecular formula C20H30F2N4O4Si and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID171084753
Molecular FormulaC20H30F2N4O4Si
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Nametert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1C(C)(F)F
InChIInChI=1S/C20H30F2N4O4Si/c1-14-16(26(27)28)18(29-12-9-13-30-31(6,7)19(2,3)4)24-25(14)15-10-8-11-23-17(15)20(5,21)22/h8,10-11H,9,12-13H2,1-7H3
InChIKeyIHHNFGZSDHMLES-UHFFFAOYSA-N
XLogP5.39
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.39
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 tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084753) is tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is Cc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1C(C)(F)F.
What is the InChIKey of tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is IHHNFGZSDHMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O4Si/c1-14-16(26(27)28)18(29-12-9-13-30-31(6,7)19(2,3)4)24-25(14)15-10-8-11-23-17(15)20(5,21)22/h8,10-11H,9,12-13H2,1-7H3.
What are the key properties of tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 456.57 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1-[2-(1,1-difluoroethyl)-3-pyridinyl]-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).