tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

C19H31N5O5Si — CID 171084734

IUPACtert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCOc1nc(C)ncc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H31N5O5Si/c1-13-16(24(25)26)18(28-10-9-11-29-30(7,8)19(3,4)5)22-23(13)15-12-20-14(2)21-17(15)27-6/h12H,9-11H2,1-8H3
InChIKeyICNAEXHDNVPDCR-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.99
Rot. Bonds9

About tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane

tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (PubChem CID 171084734) has the molecular formula C19H31N5O5Si and a molecular weight of 437.57 g/mol. Its IUPAC name is tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
PubChem CID171084734
Molecular FormulaC19H31N5O5Si
Molecular Weight437.57 g/mol
Exact Mass437.21
IUPAC Nametert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane
SMILESCOc1nc(C)ncc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C
InChIInChI=1S/C19H31N5O5Si/c1-13-16(24(25)26)18(28-10-9-11-29-30(7,8)19(3,4)5)22-23(13)15-12-20-14(2)21-17(15)27-6/h12H,9-11H2,1-8H3
InChIKeyICNAEXHDNVPDCR-UHFFFAOYSA-N
XLogP3.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane (CID 171084734) is tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is COc1nc(C)ncc1-n1nc(OCCCO[Si](C)(C)C(C)(C)C)c([N+](=O)[O-])c1C.
What is the InChIKey of tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
The InChIKey is ICNAEXHDNVPDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O5Si/c1-13-16(24(25)26)18(28-10-9-11-29-30(7,8)19(3,4)5)22-23(13)15-12-20-14(2)21-17(15)27-6/h12H,9-11H2,1-8H3.
What are the key properties of tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane?
tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane has a molecular weight of 437.57 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[1-(4-methoxy-2-methylpyrimidin-5-yl)-5-methyl-4-nitropyrazol-3-yl]oxypropoxy]-dimethylsilane is sourced from PubChem (CID 171084734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).