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

C17H23F2N3O4SSi — CID 140912300

IUPAC2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C17H23F2N3O4SSi/c1-27-12-5-6-15(26-17(18)19)13(9-12)16-14(22(23)24)10-20-21(16)11-25-7-8-28(2,3)4/h5-6,9-10,17H,7-8,11H2,1-4H3
InChIKeyCDOOCMVLMOEBGR-UHFFFAOYSA-N
MW431.54 g/mol
LogP5.09
Rot. Bonds10

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

2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 140912300) has the molecular formula C17H23F2N3O4SSi and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID140912300
Molecular FormulaC17H23F2N3O4SSi
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Name2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCSc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C17H23F2N3O4SSi/c1-27-12-5-6-15(26-17(18)19)13(9-12)16-14(22(23)24)10-20-21(16)11-25-7-8-28(2,3)4/h5-6,9-10,17H,7-8,11H2,1-4H3
InChIKeyCDOOCMVLMOEBGR-UHFFFAOYSA-N
XLogP5.09
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.09
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'}

Analyze 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
CID 155421362
6-chloro-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyridin-3-amine
CID 171630115
2-[[5-(3-chlorophenyl)-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123351166
2-[[5-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 150079028
2-[5-(5-fluoro-2-methoxyphenyl)-4-nitropyrazol-1-yl]ethoxymethyl-trimethylsilane
CID 66850948
N-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-2-methylsulfanyl-[1,3]thiazolo[5,4-c]pyridine-7-carboxamide
CID 153307292
trimethyl-[2-[(7-nitroindazol-1-yl)methoxy]ethyl]silane
CID 171502060
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723
tert-butyl N-[1-[3-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]phenyl]but-3-enyl]carbamate
CID 174999555
5-[2-(difluoromethoxy)-5-propan-2-ylsulfanylphenyl]-4-nitro-1H-pyrazole
CID 129164822
2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-3-[(E)-pent-1-enyl]-1,5-bis(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyridazin-4-one
CID 66602674
2-[[5-(2-bromo-5-fluorophenyl)-4-methylpyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 176588942

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 140912300) is 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is CSc1ccc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)c1.
What is the InChIKey of 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is CDOOCMVLMOEBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O4SSi/c1-27-12-5-6-15(26-17(18)19)13(9-12)16-14(22(23)24)10-20-21(16)11-25-7-8-28(2,3)4/h5-6,9-10,17H,7-8,11H2,1-4H3.
What are the key properties of 2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 431.54 g/mol, XLogP of 5.09, 10 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-methylsulfanylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 140912300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).