7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole

C21H29BN2O2 — CID 162343125

IUPAC7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole
SMILESCC1(C)CCCc2cnn(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c21
InChIInChI=1S/C21H29BN2O2/c1-19(2)12-8-9-15-14-23-24(18(15)19)17-11-7-10-16(13-17)22-25-20(3,4)21(5,6)26-22/h7,10-11,13-14H,8-9,12H2,1-6H3
InChIKeyHDJCWZQIAKDUBD-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.79
Rot. Bonds2

About 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole

7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole (PubChem CID 162343125) has the molecular formula C21H29BN2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole.

Molecular Properties

Compound Name7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole
PubChem CID162343125
Molecular FormulaC21H29BN2O2
Molecular Weight352.29 g/mol
Exact Mass352.23
IUPAC Name7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole
SMILESCC1(C)CCCc2cnn(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c21
InChIInChI=1S/C21H29BN2O2/c1-19(2)12-8-9-15-14-23-24(18(15)19)17-11-7-10-16(13-17)22-25-20(3,4)21(5,6)26-22/h7,10-11,13-14H,8-9,12H2,1-6H3
InChIKeyHDJCWZQIAKDUBD-UHFFFAOYSA-N
XLogP3.79
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 146709658
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
6-(dimethylamino)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 59216425
1-(3-bromophenyl)-3,3-difluoropyrrolidine;3,3-difluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine
CID 158435309
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydroacridine
CID 176514531
4-fluoro-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-one
CID 172592703
1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 56965771
4,4,5,5-tetramethyl-2-[3-(1,2,2-trifluorocyclopropyl)phenyl]-1,3,2-dioxaborolane
CID 154814243
1-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 172643945
1-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
CID 18525872
3,10-diphenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[4,5-a]carbazole
CID 144781048

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole?
The IUPAC name of 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole (CID 162343125) is 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole.
What is the SMILES notation for 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole?
The canonical SMILES for 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole is CC1(C)CCCc2cnn(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c21.
What is the InChIKey of 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole?
The InChIKey is HDJCWZQIAKDUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN2O2/c1-19(2)12-8-9-15-14-23-24(18(15)19)17-11-7-10-16(13-17)22-25-20(3,4)21(5,6)26-22/h7,10-11,13-14H,8-9,12H2,1-6H3.
What are the key properties of 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole?
7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole has a molecular weight of 352.29 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5,6-dihydro-4H-indazole is sourced from PubChem (CID 162343125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).