tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane

C19H27F3N4O5Si — CID 171084800

IUPACtert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OC(F)(F)F
InChIInChI=1S/C19H27F3N4O5Si/c1-13-15(26(27)28)17(29-11-8-12-30-32(5,6)18(2,3)4)24-25(13)14-9-7-10-23-16(14)31-19(20,21)22/h7,9-10H,8,11-12H2,1-6H3
InChIKeyYBCGJIHQAJJFRS-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.17
Rot. Bonds9

About tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane

tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane (PubChem CID 171084800) has the molecular formula C19H27F3N4O5Si and a molecular weight of 476.53 g/mol. Its IUPAC name is tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane.

Molecular Properties

Compound Nametert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane
PubChem CID171084800
Molecular FormulaC19H27F3N4O5Si
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Nametert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane
SMILESCc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OC(F)(F)F
InChIInChI=1S/C19H27F3N4O5Si/c1-13-15(26(27)28)17(29-11-8-12-30-32(5,6)18(2,3)4)24-25(13)14-9-7-10-23-16(14)31-19(20,21)22/h7,9-10H,8,11-12H2,1-6H3
InChIKeyYBCGJIHQAJJFRS-UHFFFAOYSA-N
XLogP5.17
TPSA101.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane (CID 171084800) is tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane is Cc1c([N+](=O)[O-])c(OCCCO[Si](C)(C)C(C)(C)C)nn1-c1cccnc1OC(F)(F)F.
What is the InChIKey of tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane?
The InChIKey is YBCGJIHQAJJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O5Si/c1-13-15(26(27)28)17(29-11-8-12-30-32(5,6)18(2,3)4)24-25(13)14-9-7-10-23-16(14)31-19(20,21)22/h7,9-10H,8,11-12H2,1-6H3.
What are the key properties of tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane?
tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane has a molecular weight of 476.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[3-[5-methyl-4-nitro-1-[2-(trifluoromethoxy)-3-pyridinyl]pyrazol-3-yl]oxypropoxy]silane is sourced from PubChem (CID 171084800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).