[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid

C17H13BF3N3O2 — CID 157037680

IUPAC[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
SMILESCn1cc2c3cc(B(O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H13BF3N3O2/c1-23-9-14-13-8-11(18(25)26)4-7-15(13)24(16(14)22-23)12-5-2-10(3-6-12)17(19,20)21/h2-9,25-26H,1H3
InChIKeyBFUYWYROWNCBSW-UHFFFAOYSA-N
MW359.12 g/mol
LogP2.22
Rot. Bonds2

About [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid

[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid (PubChem CID 157037680) has the molecular formula C17H13BF3N3O2 and a molecular weight of 359.12 g/mol. Its IUPAC name is [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid.

Molecular Properties

Compound Name[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
PubChem CID157037680
Molecular FormulaC17H13BF3N3O2
Molecular Weight359.12 g/mol
Exact Mass359.11
IUPAC Name[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid
SMILESCn1cc2c3cc(B(O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C17H13BF3N3O2/c1-23-9-14-13-8-11(18(25)26)4-7-15(13)24(16(14)22-23)12-5-2-10(3-6-12)17(19,20)21/h2-9,25-26H,1H3
InChIKeyBFUYWYROWNCBSW-UHFFFAOYSA-N
XLogP2.22
TPSA63.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid 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

2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
2-methyl-7-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole
CID 157038056
4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
3-(methylsulfonimidoyl)propyl 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037088
2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037895
2-methyl-N-[1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037122
N-(3-imidazol-1-ylpropyl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037964
tert-butyl N-[2-[2-[2-[[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carbonyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 157037407

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid?
The IUPAC name of [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid (CID 157037680) is [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid.
What is the SMILES notation for [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid?
The canonical SMILES for [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid is Cn1cc2c3cc(B(O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid?
The InChIKey is BFUYWYROWNCBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BF3N3O2/c1-23-9-14-13-8-11(18(25)26)4-7-15(13)24(16(14)22-23)12-5-2-10(3-6-12)17(19,20)21/h2-9,25-26H,1H3.
What are the key properties of [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid?
[2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid has a molecular weight of 359.12 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indol-7-yl]boronic acid is sourced from PubChem (CID 157037680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).