2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

C19H11F6N3O3 — CID 157037235

IUPAC2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3C(F)(F)F)c2n1
InChIInChI=1S/C19H11F6N3O3/c1-27-8-12-11-6-9(17(29)30)2-4-14(11)28(16(12)26-27)15-5-3-10(31-19(23,24)25)7-13(15)18(20,21)22/h2-8H,1H3,(H,29,30)
InChIKeyFLIMGORHKBYAHO-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.13
Rot. Bonds3

About 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037235) has the molecular formula C19H11F6N3O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037235
Molecular FormulaC19H11F6N3O3
Molecular Weight443.30 g/mol
Exact Mass443.07
IUPAC Name2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3C(F)(F)F)c2n1
InChIInChI=1S/C19H11F6N3O3/c1-27-8-12-11-6-9(17(29)30)2-4-14(11)28(16(12)26-27)15-5-3-10(31-19(23,24)25)7-13(15)18(20,21)22/h2-8H,1H3,(H,29,30)
InChIKeyFLIMGORHKBYAHO-UHFFFAOYSA-N
XLogP5.13
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991093
2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037224
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991037
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-(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
ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645
1-methyl-2-[[1-methyl-5-(trifluoromethoxy)benzimidazol-2-yl]amino]benzimidazole-5-carboxylic acid
CID 155083643
1-methyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxylic acid
CID 82250058

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037235) is 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(OC(F)(F)F)cc3C(F)(F)F)c2n1.
What is the InChIKey of 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is FLIMGORHKBYAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F6N3O3/c1-27-8-12-11-6-9(17(29)30)2-4-14(11)28(16(12)26-27)15-5-3-10(31-19(23,24)25)7-13(15)18(20,21)22/h2-8H,1H3,(H,29,30).
What are the key properties of 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 443.30 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).