1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C17H23BN2O3S — CID 142557074

IUPAC1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCS(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C17H23BN2O3S/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(9-7-13)24(5)21/h6-10,12H,11H2,1-5H3
InChIKeyRYOPQDVUGCSCQQ-UHFFFAOYSA-N
MW346.26 g/mol
LogP1.97
Rot. Bonds4

About 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 142557074) has the molecular formula C17H23BN2O3S and a molecular weight of 346.26 g/mol. Its IUPAC name is 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID142557074
Molecular FormulaC17H23BN2O3S
Molecular Weight346.26 g/mol
Exact Mass346.15
IUPAC Name1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCS(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C17H23BN2O3S/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(9-7-13)24(5)21/h6-10,12H,11H2,1-5H3
InChIKeyRYOPQDVUGCSCQQ-UHFFFAOYSA-N
XLogP1.97
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 142557074) is 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CS(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.
What is the InChIKey of 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RYOPQDVUGCSCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3S/c1-16(2)17(3,4)23-18(22-16)14-10-19-20(12-14)11-13-6-8-15(9-7-13)24(5)21/h6-10,12H,11H2,1-5H3.
What are the key properties of 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 346.26 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 142557074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).