(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine

C21H30F2N4O5SSi — CID 153278771

IUPAC(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine
SMILESCC(C)(C)Sc1cc(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c(OC(F)F)cc1/C=N/O
InChIInChI=1S/C21H30F2N4O5SSi/c1-21(2,3)33-18-10-15(17(32-20(22)23)9-14(18)11-25-28)19-16(27(29)30)12-24-26(19)13-31-7-8-34(4,5)6/h9-12,20,28H,7-8,13H2,1-6H3/b25-11+
InChIKeyHFQQRBWKHRHVAY-OPEKNORGSA-N
MW516.64 g/mol
LogP6.07
Rot. Bonds11

About (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine

(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine (PubChem CID 153278771) has the molecular formula C21H30F2N4O5SSi and a molecular weight of 516.64 g/mol. Its IUPAC name is (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine
PubChem CID153278771
Molecular FormulaC21H30F2N4O5SSi
Molecular Weight516.64 g/mol
Exact Mass516.17
IUPAC Name(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine
SMILESCC(C)(C)Sc1cc(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c(OC(F)F)cc1/C=N/O
InChIInChI=1S/C21H30F2N4O5SSi/c1-21(2,3)33-18-10-15(17(32-20(22)23)9-14(18)11-25-28)19-16(27(29)30)12-24-26(19)13-31-7-8-34(4,5)6/h9-12,20,28H,7-8,13H2,1-6H3/b25-11+
InChIKeyHFQQRBWKHRHVAY-OPEKNORGSA-N
XLogP6.07
TPSA112.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.07
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine (CID 153278771) is (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine is CC(C)(C)Sc1cc(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c(OC(F)F)cc1/C=N/O.
What is the InChIKey of (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is HFQQRBWKHRHVAY-OPEKNORGSA-N. The full InChI is InChI=1S/C21H30F2N4O5SSi/c1-21(2,3)33-18-10-15(17(32-20(22)23)9-14(18)11-25-28)19-16(27(29)30)12-24-26(19)13-31-7-8-34(4,5)6/h9-12,20,28H,7-8,13H2,1-6H3/b25-11+.
What are the key properties of (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 516.64 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 153278771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).