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

C17H18F3N3O2 — CID 157036977

IUPAC2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CCC(C)(C)C(F)(F)F)c2n1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)
InChIKeyWPVIHHAYANNLMW-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.20
Rot. Bonds4

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

2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157036977) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157036977
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(CCC(C)(C)C(F)(F)F)c2n1
InChIInChI=1S/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25)
InChIKeyWPVIHHAYANNLMW-UHFFFAOYSA-N
XLogP4.20
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037366
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
2-[1-[2-[(2-Benzylpyrazol-3-yl)methyl]-4-methylphenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71226159
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-Methyl-4-[3-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037243
2-Ethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037311
1-Methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,5-b]indole-7-carboxylic acid
CID 157037442
2-Methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037547

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157036977) is 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(CCC(C)(C)C(F)(F)F)c2n1.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is WPVIHHAYANNLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-16(2,17(18,19)20)6-7-23-13-5-4-10(15(24)25)8-11(13)12-9-22(3)21-14(12)23/h4-5,8-9H,6-7H2,1-3H3,(H,24,25).
What are the key properties of 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluoro-3,3-dimethylbutyl)pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157036977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).