5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

C19H25F2N3O2SSi — CID 153278801

IUPAC5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESCc1cc2cc(OC(F)F)c(-c3c(N)cnn3COCC[Si](C)(C)C)cc2s1
InChIInChI=1S/C19H25F2N3O2SSi/c1-12-7-13-8-16(26-19(20)21)14(9-17(13)27-12)18-15(22)10-23-24(18)11-25-5-6-28(2,3)4/h7-10,19H,5-6,11,22H2,1-4H3
InChIKeyYEQHSGKXSWAYKJ-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.57
Rot. Bonds8

About 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine

5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (PubChem CID 153278801) has the molecular formula C19H25F2N3O2SSi and a molecular weight of 425.58 g/mol. Its IUPAC name is 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.

Molecular Properties

Compound Name5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
PubChem CID153278801
Molecular FormulaC19H25F2N3O2SSi
Molecular Weight425.58 g/mol
Exact Mass425.14
IUPAC Name5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
SMILESCc1cc2cc(OC(F)F)c(-c3c(N)cnn3COCC[Si](C)(C)C)cc2s1
InChIInChI=1S/C19H25F2N3O2SSi/c1-12-7-13-8-16(26-19(20)21)14(9-17(13)27-12)18-15(22)10-23-24(18)11-25-5-6-28(2,3)4/h7-10,19H,5-6,11,22H2,1-4H3
InChIKeyYEQHSGKXSWAYKJ-UHFFFAOYSA-N
XLogP5.57
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The IUPAC name of 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine (CID 153278801) is 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine.
What is the SMILES notation for 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The canonical SMILES for 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is Cc1cc2cc(OC(F)F)c(-c3c(N)cnn3COCC[Si](C)(C)C)cc2s1.
What is the InChIKey of 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
The InChIKey is YEQHSGKXSWAYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2SSi/c1-12-7-13-8-16(26-19(20)21)14(9-17(13)27-12)18-15(22)10-23-24(18)11-25-5-6-28(2,3)4/h7-10,19H,5-6,11,22H2,1-4H3.
What are the key properties of 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine?
5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine has a molecular weight of 425.58 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(difluoromethoxy)-2-methyl-1-benzothiophen-6-yl]-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine is sourced from PubChem (CID 153278801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).