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

C18H22ClF2N3O4Si — CID 153278776

IUPAC2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC=Cc1cc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)cc1Cl
InChIInChI=1S/C18H22ClF2N3O4Si/c1-5-12-8-16(28-18(20)21)13(9-14(12)19)17-15(24(25)26)10-22-23(17)11-27-6-7-29(2,3)4/h5,8-10,18H,1,6-7,11H2,2-4H3
InChIKeyUIJCIQWGZHXQSP-UHFFFAOYSA-N
MW445.93 g/mol
LogP5.67
Rot. Bonds10

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

2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 153278776) has the molecular formula C18H22ClF2N3O4Si and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
PubChem CID153278776
Molecular FormulaC18H22ClF2N3O4Si
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESC=Cc1cc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)cc1Cl
InChIInChI=1S/C18H22ClF2N3O4Si/c1-5-12-8-16(28-18(20)21)13(9-14(12)19)17-15(24(25)26)10-22-23(17)11-27-6-7-29(2,3)4/h5,8-10,18H,1,6-7,11H2,2-4H3
InChIKeyUIJCIQWGZHXQSP-UHFFFAOYSA-N
XLogP5.67
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.93
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 66850948
CID 66850948
CID 86668383
CID 86668383
CID 123143092
CID 123143092
CID 123323157
CID 123323157
CID 123824227
CID 123824227
CID 131983126
CID 131983126
CID 140956824
CID 140956824
CID 142622303
CID 142622303
CID 142622304
CID 142622304
CID 144118272
CID 144118272
CID 150079028
CID 150079028
CID 153278779
CID 153278779

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane (CID 153278776) is 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is C=Cc1cc(OC(F)F)c(-c2c([N+](=O)[O-])cnn2COCC[Si](C)(C)C)cc1Cl.
What is the InChIKey of 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is UIJCIQWGZHXQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF2N3O4Si/c1-5-12-8-16(28-18(20)21)13(9-14(12)19)17-15(24(25)26)10-22-23(17)11-27-6-7-29(2,3)4/h5,8-10,18H,1,6-7,11H2,2-4H3.
What are the key properties of 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 445.93 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-chloro-2-(difluoromethoxy)-4-ethenylphenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 153278776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).