1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C14H19BN2O4S — CID 151921890

IUPAC1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3c2cnn3S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12-10(11)9-16-17(12)22(5,18)19/h6-9H,1-5H3
InChIKeySWXYUHJASGRVLD-UHFFFAOYSA-N
MW322.19 g/mol
LogP1.14
Rot. Bonds2

About 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 151921890) has the molecular formula C14H19BN2O4S and a molecular weight of 322.19 g/mol. Its IUPAC name is 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID151921890
Molecular FormulaC14H19BN2O4S
Molecular Weight322.19 g/mol
Exact Mass322.12
IUPAC Name1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCC1(C)OB(c2cccc3c2cnn3S(C)(=O)=O)OC1(C)C
InChIInChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12-10(11)9-16-17(12)22(5,18)19/h6-9H,1-5H3
InChIKeySWXYUHJASGRVLD-UHFFFAOYSA-N
XLogP1.14
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 51.14
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

ethyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]propanoate
CID 153048812
1-ethylsulfonyl-6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 156682211
1-cyclopentylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 153394928
1-methylsulfonylpyrazolo[4,5-b]pyridine
CID 164925162
4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159843608
3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-3-carbaldehyde
CID 170646066
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162788121
N-[2-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 130053516
2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810536
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
CID 153315799

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 151921890) is 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC1(C)OB(c2cccc3c2cnn3S(C)(=O)=O)OC1(C)C.
What is the InChIKey of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is SWXYUHJASGRVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O4S/c1-13(2)14(3,4)21-15(20-13)11-7-6-8-12-10(11)9-16-17(12)22(5,18)19/h6-9H,1-5H3.
What are the key properties of 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 322.19 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 151921890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).