2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

C20H17F3N4O2 — CID 137057945

IUPAC2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)cc1O
InChIInChI=1S/C20H17F3N4O2/c1-11-3-4-13(6-17(11)28)15-5-12(2)18-16(25-15)9-27(19(18)29)14-7-24-26(8-14)10-20(21,22)23/h3-9,28-29H,10H2,1-2H3
InChIKeyODMVEUVKCXYUMS-UHFFFAOYSA-N
MW402.38 g/mol
LogP4.48
Rot. Bonds3

About 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol

2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (PubChem CID 137057945) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
PubChem CID137057945
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol
SMILESCc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)cc1O
InChIInChI=1S/C20H17F3N4O2/c1-11-3-4-13(6-17(11)28)15-5-12(2)18-16(25-15)9-27(19(18)29)14-7-24-26(8-14)10-20(21,22)23/h3-9,28-29H,10H2,1-2H3
InChIKeyODMVEUVKCXYUMS-UHFFFAOYSA-N
XLogP4.48
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol (CID 137057945) is 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is Cc1ccc(-c2cc(C)c3c(O)n(-c4cnn(CC(F)(F)F)c4)cc3n2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
The InChIKey is ODMVEUVKCXYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-11-3-4-13(6-17(11)28)15-5-12(2)18-16(25-15)9-27(19(18)29)14-7-24-26(8-14)10-20(21,22)23/h3-9,28-29H,10H2,1-2H3.
What are the key properties of 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol?
2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol has a molecular weight of 402.38 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methylphenyl)-4-methyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-ol is sourced from PubChem (CID 137057945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).