1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one

C14H19BN2O3 — CID 150005175

IUPAC1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)17(5)16-12(10)18/h6-8H,1-5H3,(H,16,18)
InChIKeyDCCWNBHUFMNGNF-UHFFFAOYSA-N
MW274.13 g/mol
LogP1.17
Rot. Bonds1

About 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one

1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one (PubChem CID 150005175) has the molecular formula C14H19BN2O3 and a molecular weight of 274.13 g/mol. Its IUPAC name is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one.

Molecular Properties

Compound Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
PubChem CID150005175
Molecular FormulaC14H19BN2O3
Molecular Weight274.13 g/mol
Exact Mass274.15
IUPAC Name1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one
SMILESCn1[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)17(5)16-12(10)18/h6-8H,1-5H3,(H,16,18)
InChIKeyDCCWNBHUFMNGNF-UHFFFAOYSA-N
XLogP1.17
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.13
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

molecular hydrogen;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydrobenzimidazol-2-one
CID 145180808
N,1-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-amine
CID 77231420
4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-one
CID 59535313
tert-butyl 2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
CID 140747680
1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinoline-4-carbonitrile
CID 170741876
4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydroquinoxalin-2-one
CID 134817294
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydroquinazolin-4-one
CID 71241169
1,4,4-trimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinolin-2-one
CID 86679132
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanone
CID 131530893
9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[c]chromen-6-one
CID 140838592

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one?
The IUPAC name of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one (CID 150005175) is 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one.
What is the SMILES notation for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one?
The canonical SMILES for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one is Cn1[nH]c(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one?
The InChIKey is DCCWNBHUFMNGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O3/c1-13(2)14(3,4)20-15(19-13)9-6-7-10-11(8-9)17(5)16-12(10)18/h6-8H,1-5H3,(H,16,18).
What are the key properties of 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one?
1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one has a molecular weight of 274.13 g/mol, XLogP of 1.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazol-3-one is sourced from PubChem (CID 150005175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).