1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole

C14H17BN2O4S — CID 53406834

IUPAC1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
SMILESCC1(C)COB(c2cnn(S(=O)(=O)c3ccccc3)c2)OC1
InChIInChI=1S/C14H17BN2O4S/c1-14(2)10-20-15(21-11-14)12-8-16-17(9-12)22(18,19)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyZEYVMAXVDTWFNX-UHFFFAOYSA-N
MW320.18 g/mol
LogP0.89
Rot. Bonds3

About 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole

1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole (PubChem CID 53406834) has the molecular formula C14H17BN2O4S and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
PubChem CID53406834
Molecular FormulaC14H17BN2O4S
Molecular Weight320.18 g/mol
Exact Mass320.10
IUPAC Name1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole
SMILESCC1(C)COB(c2cnn(S(=O)(=O)c3ccccc3)c2)OC1
InChIInChI=1S/C14H17BN2O4S/c1-14(2)10-20-15(21-11-14)12-8-16-17(9-12)22(18,19)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
InChIKeyZEYVMAXVDTWFNX-UHFFFAOYSA-N
XLogP0.89
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-4-bromopyrazole
CID 6468394
(1S,6R)-7-(benzenesulfonyl)-1,6-dimethyl-7-azabicyclo[4.2.0]oct-3-ene
CID 94036916
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyridine-3-carboxylic acid
CID 53433818
2-benzhydryl-5,5-dimethyl-1,3,2-dioxaborinane
CID 134949720
1-(benzenesulfonyl)-4-(4-ethyl-3-fluorophenyl)pyrazole
CID 130252961
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1H-pyrazole
CID 53406836
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
1-(benzenesulfonyl)-5,5-dimethylpyrrolidin-3-amine
CID 115269150
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-[(2R)-2-fluoro-2-phenylethyl]indazole
CID 171533902
1-(azetidin-1-yl)-2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]ethanone
CID 86698592

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole?
The IUPAC name of 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole (CID 53406834) is 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole?
The canonical SMILES for 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole is CC1(C)COB(c2cnn(S(=O)(=O)c3ccccc3)c2)OC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole?
The InChIKey is ZEYVMAXVDTWFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BN2O4S/c1-14(2)10-20-15(21-11-14)12-8-16-17(9-12)22(18,19)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole?
1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole has a molecular weight of 320.18 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazole is sourced from PubChem (CID 53406834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).