2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

C16H19BrClF2N3O4S — CID 155421340

IUPAC2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H19BrClF2N3O4S/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3
InChIKeySRCWRHCSPAZAOT-UHFFFAOYSA-N
MW502.77 g/mol
LogP5.14
Rot. Bonds9

About 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane

2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (PubChem CID 155421340) has the molecular formula C16H19BrClF2N3O4S and a molecular weight of 502.77 g/mol. Its IUPAC name is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
PubChem CID155421340
Molecular FormulaC16H19BrClF2N3O4S
Molecular Weight502.77 g/mol
Exact Mass500.99
IUPAC Name2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H19BrClF2N3O4S/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3
InChIKeySRCWRHCSPAZAOT-UHFFFAOYSA-N
XLogP5.14
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.77
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane (CID 155421340) is 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is CS(C)(C)CCOCn1ncc([N+](=O)[O-])c1-c1cc(Br)c(Cl)cc1OC(F)F.
What is the InChIKey of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
The InChIKey is SRCWRHCSPAZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClF2N3O4S/c1-28(2,3)5-4-26-9-22-15(13(8-21-22)23(24)25)10-6-11(17)12(18)7-14(10)27-16(19)20/h6-8,16H,4-5,9H2,1-3H3.
What are the key properties of 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane?
2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane has a molecular weight of 502.77 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-4-nitropyrazol-1-yl]methoxy]ethyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 155421340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).