N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine

C19H22BN3O2 — CID 139271576

IUPACN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine
SMILESCC1(C)OB(c2ccc(Nn3ncc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)15-9-11-16(12-10-15)22-23-17-8-6-5-7-14(17)13-21-23/h5-13,22H,1-4H3
InChIKeyLXJPXWRTFWAXIH-UHFFFAOYSA-N
MW335.22 g/mol
LogP3.21
Rot. Bonds3

About N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine

N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine (PubChem CID 139271576) has the molecular formula C19H22BN3O2 and a molecular weight of 335.22 g/mol. Its IUPAC name is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine.

Molecular Properties

Compound NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine
PubChem CID139271576
Molecular FormulaC19H22BN3O2
Molecular Weight335.22 g/mol
Exact Mass335.18
IUPAC NameN-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine
SMILESCC1(C)OB(c2ccc(Nn3ncc4ccccc43)cc2)OC1(C)C
InChIInChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)15-9-11-16(12-10-15)22-23-17-8-6-5-7-14(17)13-21-23/h5-13,22H,1-4H3
InChIKeyLXJPXWRTFWAXIH-UHFFFAOYSA-N
XLogP3.21
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-Methyl-1H-indazol-6-yl)boronic acid
CID 44119483
1H-Indazole-5-boronic acid
CID 17750504
2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 45480186
1H-Indazole-5-boronic acid pinacol ester
CID 17750469
1H-Indazole-6-boronic acid
CID 24728617
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254
1H-Indazole-4-boronic acid
CID 44118310
6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 44119250
(5-methyl-1H-indazol-4-yl)boronic acid
CID 44119475
(4-Methyl-1H-indazol-5-yl)boronic acid
CID 44119479

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine?
The IUPAC name of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine (CID 139271576) is N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine.
What is the SMILES notation for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine?
The canonical SMILES for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine is CC1(C)OB(c2ccc(Nn3ncc4ccccc43)cc2)OC1(C)C.
What is the InChIKey of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine?
The InChIKey is LXJPXWRTFWAXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BN3O2/c1-18(2)19(3,4)25-20(24-18)15-9-11-16(12-10-15)22-23-17-8-6-5-7-14(17)13-21-23/h5-13,22H,1-4H3.
What are the key properties of N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine?
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine has a molecular weight of 335.22 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]indazol-1-amine is sourced from PubChem (CID 139271576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).