4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid

C17H25BN2O5S — CID 170805057

IUPAC4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCC(=O)SCC(=Cc1c(C)nn(C)c1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O5S/c1-10-13(14(15(22)23)20(7)19-10)8-12(9-26-11(2)21)18-24-16(3,4)17(5,6)25-18/h8H,9H2,1-7H3,(H,22,23)
InChIKeyKMYRLYRBTZGUKL-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.72
Rot. Bonds5

About 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid

4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid (PubChem CID 170805057) has the molecular formula C17H25BN2O5S and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid
PubChem CID170805057
Molecular FormulaC17H25BN2O5S
Molecular Weight380.28 g/mol
Exact Mass380.16
IUPAC Name4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid
SMILESCC(=O)SCC(=Cc1c(C)nn(C)c1C(=O)O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BN2O5S/c1-10-13(14(15(22)23)20(7)19-10)8-12(9-26-11(2)21)18-24-16(3,4)17(5,6)25-18/h8H,9H2,1-7H3,(H,22,23)
InChIKeyKMYRLYRBTZGUKL-UHFFFAOYSA-N
XLogP2.72
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.72
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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Frequently Asked Questions

What is the IUPAC name of 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid (CID 170805057) is 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid is CC(=O)SCC(=Cc1c(C)nn(C)c1C(=O)O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid?
The InChIKey is KMYRLYRBTZGUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O5S/c1-10-13(14(15(22)23)20(7)19-10)8-12(9-26-11(2)21)18-24-16(3,4)17(5,6)25-18/h8H,9H2,1-7H3,(H,22,23).
What are the key properties of 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid?
4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid has a molecular weight of 380.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetylsulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1,3-dimethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 170805057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).