4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

C18H12F3N3O2 — CID 175991037

IUPAC4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILES[2H]c1c(-n2c3ccc(C(=O)O)cc3c3cn(C)nc32)cccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)12-4-2-3-11(8-12)18(19,20)21/h2-9H,1H3,(H,25,26)/i8D
InChIKeyGKSQQLPGJMOXLT-BNEYPBHNSA-N
MW360.31 g/mol
LogP4.23
Rot. Bonds2

About 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid

4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 175991037) has the molecular formula C18H12F3N3O2 and a molecular weight of 360.31 g/mol. Its IUPAC name is 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID175991037
Molecular FormulaC18H12F3N3O2
Molecular Weight360.31 g/mol
Exact Mass360.09
IUPAC Name4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
SMILES[2H]c1c(-n2c3ccc(C(=O)O)cc3c3cn(C)nc32)cccc1C(F)(F)F
InChIInChI=1S/C18H12F3N3O2/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)12-4-2-3-11(8-12)18(19,20)21/h2-9H,1H3,(H,25,26)/i8D
InChIKeyGKSQQLPGJMOXLT-BNEYPBHNSA-N
XLogP4.23
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037224
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991093
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-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037380
2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037235
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
N-[(1R,2S,3S)-3-hydroxy-2-pyrazol-1-ylcyclobutyl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037743

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid (CID 175991037) is 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is [2H]c1c(-n2c3ccc(C(=O)O)cc3c3cn(C)nc32)cccc1C(F)(F)F.
What is the InChIKey of 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is GKSQQLPGJMOXLT-BNEYPBHNSA-N. The full InChI is InChI=1S/C18H12F3N3O2/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)12-4-2-3-11(8-12)18(19,20)21/h2-9H,1H3,(H,25,26)/i8D.
What are the key properties of 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid?
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 360.31 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 175991037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).