2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

C19H27F2N3O4SSi — CID 140912216

IUPAC2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C19H27F2N3O4SSi/c1-13(2)29-14-6-7-17(28-19(20)21)15(10-14)18-16(24(25)26)11-22-23(18)12-27-8-9-30(3,4)5/h6-7,10-11,13,19H,8-9,12H2,1-5H3
InChIKeyGCBIPFLGIRPDPX-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.87
Rot. Bonds11

About 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane

2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140912216) has the molecular formula C19H27F2N3O4SSi and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID140912216
Molecular FormulaC19H27F2N3O4SSi
Molecular Weight459.59 g/mol
Exact Mass459.15
IUPAC Name2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCC(C)Sc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C19H27F2N3O4SSi/c1-13(2)29-14-6-7-17(28-19(20)21)15(10-14)18-16(24(25)26)11-22-23(18)12-27-8-9-30(3,4)5/h6-7,10-11,13,19H,8-9,12H2,1-5H3
InChIKeyGCBIPFLGIRPDPX-UHFFFAOYSA-N
XLogP5.87
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.87
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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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-4-nitro-1-(2-((trimethylsilyl)methoxy)ethyl)-1H-pyrazole
CID 66850948
5-(5-chloro-2-difluoromethoxyphenyl)-4-nitro-1-(2-trimethylsilanylethoxymethyl)-1H-pyrazole
CID 123824227
5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitro-1H-pyrazole
CID 129164793
Tert-butyl 2-[3-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
CID 129164804
5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
CID 129164822
Tert-butyl 2-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]acetate
CID 129164841
2-[5-(5-Fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethyl-lambda4-sulfane
CID 131982982
5-[2-(Difluoromethoxy)-5-methylsulfanylphenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 140912287
2-[[5-[2-(Difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912300
2-[[5-[5-Bromo-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140912303
2-[[5-[2,5-Bis(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 140956824
(NE)-N-[[2-tert-butylsulfanyl-5-(difluoromethoxy)-4-[4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]phenyl]methylidene]hydroxylamine
CID 153278771

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 140912216) is 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is CC(C)Sc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1.
What is the InChIKey of 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is GCBIPFLGIRPDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O4SSi/c1-13(2)29-14-6-7-17(28-19(20)21)15(10-14)18-16(24(25)26)11-22-23(18)12-27-8-9-30(3,4)5/h6-7,10-11,13,19H,8-9,12H2,1-5H3.
What are the key properties of 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 459.59 g/mol, XLogP of 5.87, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140912216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).