2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

C20H16F3N3O3 — CID 157037380

IUPAC2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(O)CC(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O3/c1-25-10-15-14-8-12(19(28)29)4-7-16(14)26(18(15)24-25)13-5-2-11(3-6-13)17(27)9-20(21,22)23/h2-8,10,17,27H,9H2,1H3,(H,28,29)
InChIKeyRNQWUKKRCJLCOF-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.20
Rot. Bonds4

About 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (PubChem CID 157037380) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
PubChem CID157037380
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
SMILESCn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(O)CC(F)(F)F)cc3)c2n1
InChIInChI=1S/C20H16F3N3O3/c1-25-10-15-14-8-12(19(28)29)4-7-16(14)26(18(15)24-25)13-5-2-11(3-6-13)17(27)9-20(21,22)23/h2-8,10,17,27H,9H2,1H3,(H,28,29)
InChIKeyRNQWUKKRCJLCOF-UHFFFAOYSA-N
XLogP4.20
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037224
2-methyl-4-[3-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037917
4-[2-deuterio-4-(trifluoromethoxy)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991093
2-methyl-4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037013
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
4-(3-methoxyphenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037563
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
4-[2-deuterio-3-(trifluoromethyl)phenyl]-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 175991037
ethyl 4-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]indole-7-carboxylate
CID 157037645
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
2-methyl-N-(pyrimidin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037895
2-methyl-4-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
CID 157037235

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The IUPAC name of 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid (CID 157037380) is 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The canonical SMILES for 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is Cn1cc2c3cc(C(=O)O)ccc3n(-c3ccc(C(O)CC(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
The InChIKey is RNQWUKKRCJLCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-25-10-15-14-8-12(19(28)29)4-7-16(14)26(18(15)24-25)13-5-2-11(3-6-13)17(27)9-20(21,22)23/h2-8,10,17,27H,9H2,1H3,(H,28,29).
What are the key properties of 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid?
2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid has a molecular weight of 403.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-(3,3,3-trifluoro-1-hydroxypropyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid is sourced from PubChem (CID 157037380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).