5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

C16H21BrClF2N3O2Si — CID 142622301

IUPAC5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESC[Si](C)(C)CCOCn1ncc(N)c1-c1cc(Cl)c(Br)cc1OC(F)F
InChIInChI=1S/C16H21BrClF2N3O2Si/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-12(18)11(17)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3
InChIKeyAJWHQPFSSGZYNX-UHFFFAOYSA-N
MW468.80 g/mol
LogP5.46
Rot. Bonds8

About 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (PubChem CID 142622301) has the molecular formula C16H21BrClF2N3O2Si and a molecular weight of 468.80 g/mol. Its IUPAC name is 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.

Molecular Properties

Compound Name5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
PubChem CID142622301
Molecular FormulaC16H21BrClF2N3O2Si
Molecular Weight468.80 g/mol
Exact Mass467.02
IUPAC Name5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESC[Si](C)(C)CCOCn1ncc(N)c1-c1cc(Cl)c(Br)cc1OC(F)F
InChIInChI=1S/C16H21BrClF2N3O2Si/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-12(18)11(17)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3
InChIKeyAJWHQPFSSGZYNX-UHFFFAOYSA-N
XLogP5.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The IUPAC name of 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (CID 142622301) is 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.
What is the SMILES notation for 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The canonical SMILES for 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is C[Si](C)(C)CCOCn1ncc(N)c1-c1cc(Cl)c(Br)cc1OC(F)F.
What is the InChIKey of 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The InChIKey is AJWHQPFSSGZYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClF2N3O2Si/c1-26(2,3)5-4-24-9-23-15(13(21)8-22-23)10-6-12(18)11(17)7-14(10)25-16(19)20/h6-8,16H,4-5,9,21H2,1-3H3.
What are the key properties of 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine has a molecular weight of 468.80 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is sourced from PubChem (CID 142622301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).