2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline

C34H52N6O6Si2 — CID 165087747

IUPAC2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline
SMILESCc1cnn(C)c1-c1ccc(N)cc1OCOCC[Si](C)(C)C.Cc1cnn(C)c1-c1ccc([N+](=O)[O-])cc1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H25N3O4Si.C17H27N3O2Si/c1-13-11-18-19(2)17(13)15-7-6-14(20(21)22)10-16(15)24-12-23-8-9-25(3,4)5;1-13-11-19-20(2)17(13)15-7-6-14(18)10-16(15)22-12-21-8-9-23(3,4)5/h6-7,10-11H,8-9,12H2,1-5H3;6-7,10-11H,8-9,12,18H2,1-5H3
InChIKeyWEEWLBVTSKVDJQ-UHFFFAOYSA-N
MW697.00 g/mol
LogP7.66
Rot. Bonds15

About 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline

2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline (PubChem CID 165087747) has the molecular formula C34H52N6O6Si2 and a molecular weight of 697.00 g/mol. Its IUPAC name is 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline.

Molecular Properties

Compound Name2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline
PubChem CID165087747
Molecular FormulaC34H52N6O6Si2
Molecular Weight697.00 g/mol
Exact Mass696.35
IUPAC Name2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline
SMILESCc1cnn(C)c1-c1ccc(N)cc1OCOCC[Si](C)(C)C.Cc1cnn(C)c1-c1ccc([N+](=O)[O-])cc1OCOCC[Si](C)(C)C
InChIInChI=1S/C17H25N3O4Si.C17H27N3O2Si/c1-13-11-18-19(2)17(13)15-7-6-14(20(21)22)10-16(15)24-12-23-8-9-25(3,4)5;1-13-11-19-20(2)17(13)15-7-6-14(18)10-16(15)22-12-21-8-9-23(3,4)5/h6-7,10-11H,8-9,12H2,1-5H3;6-7,10-11H,8-9,12,18H2,1-5H3
InChIKeyWEEWLBVTSKVDJQ-UHFFFAOYSA-N
XLogP7.66
TPSA141.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.00
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[(2-methyl-5-nitrophenoxy)methoxy]ethyl]silane
CID 173236661
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
CID 160667224
4-bromo-5-[2-(2-bromoethoxy)-5-nitrophenyl]-1-methylpyrazole
CID 46832211
3-methoxy-4-[3-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]aniline
CID 150463736
2-[(2-methyl-5-nitrophenoxy)methyl]pyridin-4-amine
CID 79251179
CID 88555153
CID 88555153
5-(2-ethoxy-4-nitrophenyl)-1,3-oxazole
CID 18465929
2-[2-(2-methyl-5-nitrophenoxy)ethoxy]ethanamine
CID 103482481
(4-nitrophenyl)-(2-trimethylsilylethoxymethoxy)methanol
CID 68894749
trimethyl-[2-[[5-(4-nitrophenyl)imidazol-1-yl]methoxy]ethyl]silane
CID 22018541
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
3-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]-4-methoxyaniline;1-[2-(2-methoxy-5-nitrophenoxy)ethyl]-4,4-dimethylpiperidine
CID 158012628

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline?
The IUPAC name of 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline (CID 165087747) is 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline.
What is the SMILES notation for 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline?
The canonical SMILES for 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline is Cc1cnn(C)c1-c1ccc(N)cc1OCOCC[Si](C)(C)C.Cc1cnn(C)c1-c1ccc([N+](=O)[O-])cc1OCOCC[Si](C)(C)C.
What is the InChIKey of 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline?
The InChIKey is WEEWLBVTSKVDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4Si.C17H27N3O2Si/c1-13-11-18-19(2)17(13)15-7-6-14(20(21)22)10-16(15)24-12-23-8-9-25(3,4)5;1-13-11-19-20(2)17(13)15-7-6-14(18)10-16(15)22-12-21-8-9-23(3,4)5/h6-7,10-11H,8-9,12H2,1-5H3;6-7,10-11H,8-9,12,18H2,1-5H3.
What are the key properties of 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline?
2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline has a molecular weight of 697.00 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-dimethylpyrazol-5-yl)-5-nitrophenoxy]methoxy]ethyl-trimethylsilane;4-(1,4-dimethylpyrazol-5-yl)-3-(2-trimethylsilylethoxymethoxy)aniline is sourced from PubChem (CID 165087747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).