S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

C15H24BN3O3S — CID 170804215

IUPACS-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cnn(C)c1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BN3O3S/c1-10(20)23-9-12(7-11-8-18-19(6)13(11)17)16-21-14(2,3)15(4,5)22-16/h7-8H,9,17H2,1-6H3
InChIKeySXBKBGNYRGPYAD-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.30
Rot. Bonds4

About S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate

S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (PubChem CID 170804215) has the molecular formula C15H24BN3O3S and a molecular weight of 337.25 g/mol. Its IUPAC name is S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
PubChem CID170804215
Molecular FormulaC15H24BN3O3S
Molecular Weight337.25 g/mol
Exact Mass337.16
IUPAC NameS-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC(=Cc1cnn(C)c1N)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H24BN3O3S/c1-10(20)23-9-12(7-11-8-18-19(6)13(11)17)16-21-14(2,3)15(4,5)22-16/h7-8H,9,17H2,1-6H3
InChIKeySXBKBGNYRGPYAD-UHFFFAOYSA-N
XLogP2.30
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804393
S-[3-(3-fluoro-4-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804184
S-[3-(3-amino-5-fluoro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804729
S-[3-(4-formyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804487
2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-aminobenzoic acid
CID 170805125
S-[3-(4-amino-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170804818
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812360
S-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805038
5-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2,4-dihydroxybenzoic acid
CID 170805170
S-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]prop-2-enyl] ethanethioate
CID 170804659
S-[3-(2-acetamidophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805131
2-[2-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetic acid
CID 170804996

Frequently Asked Questions

What is the IUPAC name of S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate (CID 170804215) is S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is CC(=O)SCC(=Cc1cnn(C)c1N)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
The InChIKey is SXBKBGNYRGPYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BN3O3S/c1-10(20)23-9-12(7-11-8-18-19(6)13(11)17)16-21-14(2,3)15(4,5)22-16/h7-8H,9,17H2,1-6H3.
What are the key properties of S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate?
S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate has a molecular weight of 337.25 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 170804215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).