2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid

C15H9F3N4O2S — CID 157037013

IUPAC2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3csc(C(F)(F)F)n3)c2n1
InChIInChI=1S/C15H9F3N4O2S/c1-21-5-9-8-4-7(13(23)24)2-3-10(8)22(12(9)20-21)11-6-25-14(19-11)15(16,17)18/h2-6H,1H3,(H,23,24)
InChIKeyRGWFDSRCHRDJHR-UHFFFAOYSA-N
MW366.32 g/mol
LogP3.69
Rot. Bonds2

About 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037013) has the molecular formula C15H9F3N4O2S and a molecular weight of 366.32 g/mol. Its IUPAC name is 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037013
Molecular FormulaC15H9F3N4O2S
Molecular Weight366.32 g/mol
Exact Mass366.04
IUPAC Name2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3csc(C(F)(F)F)n3)c2n1
InChIInChI=1S/C15H9F3N4O2S/c1-21-5-9-8-4-7(13(23)24)2-3-10(8)22(12(9)20-21)11-6-25-14(19-11)15(16,17)18/h2-6H,1H3,(H,23,24)
InChIKeyRGWFDSRCHRDJHR-UHFFFAOYSA-N
XLogP3.69
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037013) is 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3csc(C(F)(F)F)n3)c2n1.
What is the InChIKey of 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is RGWFDSRCHRDJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F3N4O2S/c1-21-5-9-8-4-7(13(23)24)2-3-10(8)22(12(9)20-21)11-6-25-14(19-11)15(16,17)18/h2-6H,1H3,(H,23,24).
What are the key properties of 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 366.32 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).