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

C19H11F3N4O2 — CID 157037827

IUPAC2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESN#CCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)12-2-4-13(5-3-12)26-16-6-1-11(18(27)28)9-14(16)15-10-25(8-7-23)24-17(15)26/h1-6,9-10H,8H2,(H,27,28)
InChIKeyGXVBFFHZIMOHEO-UHFFFAOYSA-N
MW384.32 g/mol
LogP4.22
Rot. Bonds3

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

2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037827) has the molecular formula C19H11F3N4O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037827
Molecular FormulaC19H11F3N4O2
Molecular Weight384.32 g/mol
Exact Mass384.08
IUPAC Name2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESN#CCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C19H11F3N4O2/c20-19(21,22)12-2-4-13(5-3-12)26-16-6-1-11(18(27)28)9-14(16)15-10-25(8-7-23)24-17(15)26/h1-6,9-10H,8H2,(H,27,28)
InChIKeyGXVBFFHZIMOHEO-UHFFFAOYSA-N
XLogP4.22
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.22
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-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
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-[1-[2-[(3-Cyclopropyl-5-methyl-1,2,4-triazol-4-yl)methyl]-4-(trifluoromethyl)phenyl]-6-fluoroindol-3-yl]acetic acid
CID 71226404
US10214537, Example 13
CID 132210105
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-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

Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037827) is 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is N#CCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is GXVBFFHZIMOHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2/c20-19(21,22)12-2-4-13(5-3-12)26-16-6-1-11(18(27)28)9-14(16)15-10-25(8-7-23)24-17(15)26/h1-6,9-10H,8H2,(H,27,28).
What are the key properties of 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 384.32 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).