5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine

C16H21BrClF2N3O2S — CID 155421317

IUPAC5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
SMILESCS(C)(C)CCOCn1ncc(N)c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H21BrClF2N3O2S/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-11(17)12(18)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3
InChIKeyXEJGDKVUWQSONS-UHFFFAOYSA-N
MW472.78 g/mol
LogP4.82
Rot. Bonds8

About 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine

5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine (PubChem CID 155421317) has the molecular formula C16H21BrClF2N3O2S and a molecular weight of 472.78 g/mol. Its IUPAC name is 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine.

Molecular Properties

Compound Name5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
PubChem CID155421317
Molecular FormulaC16H21BrClF2N3O2S
Molecular Weight472.78 g/mol
Exact Mass471.02
IUPAC Name5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine
SMILESCS(C)(C)CCOCn1ncc(N)c1-c1cc(Br)c(Cl)cc1OC(F)F
InChIInChI=1S/C16H21BrClF2N3O2S/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-11(17)12(18)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3
InChIKeyXEJGDKVUWQSONS-UHFFFAOYSA-N
XLogP4.82
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.78
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The IUPAC name of 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine (CID 155421317) is 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine.
What is the SMILES notation for 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The canonical SMILES for 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine is CS(C)(C)CCOCn1ncc(N)c1-c1cc(Br)c(Cl)cc1OC(F)F.
What is the InChIKey of 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
The InChIKey is XEJGDKVUWQSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClF2N3O2S/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-11(17)12(18)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3.
What are the key properties of 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine?
5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine has a molecular weight of 472.78 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-4-chloro-2-(difluoromethoxy)phenyl]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrazol-4-amine is sourced from PubChem (CID 155421317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).