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

C18H12F3N3O3 — CID 157037243

IUPAC2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3cccc(OC(F)(F)F)c3)c2n1
InChIInChI=1S/C18H12F3N3O3/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)11-3-2-4-12(8-11)27-18(19,20)21/h2-9H,1H3,(H,25,26)
InChIKeyZFURQHMKEDLXRH-UHFFFAOYSA-N
MW375.31 g/mol
LogP4.11
Rot. Bonds3

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

2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037243) has the molecular formula C18H12F3N3O3 and a molecular weight of 375.31 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037243
Molecular FormulaC18H12F3N3O3
Molecular Weight375.31 g/mol
Exact Mass375.08
IUPAC Name2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3cccc(OC(F)(F)F)c3)c2n1
InChIInChI=1S/C18H12F3N3O3/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)11-3-2-4-12(8-11)27-18(19,20)21/h2-9H,1H3,(H,25,26)
InChIKeyZFURQHMKEDLXRH-UHFFFAOYSA-N
XLogP4.11
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-8-(4-(trifluoromethyl)phenyl)-2,8-dihydropyrazolo[3,4-B]indole-5-carboxylic acid
CID 157037366
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
2-Methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157036977
2-Methyl-4-[4-(trifluoromethyl)cyclohexyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037101
4-[2-Fluoro-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037216
4-[4-(trifluoromethyl)phenyl]-3H-pyrazolo[5,4-b]indole-7-carboxylic acid
CID 157037238
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547
4-(2,2-Difluorospiro[3.3]heptan-6-yl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037667
2-Methyl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037820
2-(Cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037827
4-[(4-Methoxycyclohexyl)methyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037868

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037243) is 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3cccc(OC(F)(F)F)c3)c2n1.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is ZFURQHMKEDLXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3/c1-23-9-14-13-7-10(17(25)26)5-6-15(13)24(16(14)22-23)11-3-2-4-12(8-11)27-18(19,20)21/h2-9H,1H3,(H,25,26).
What are the key properties of 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 375.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).