4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol

C21H16F3N3O — CID 135562179

IUPAC4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H16F3N3O/c1-13-19-17(21(22,23)24)11-18(15-7-9-16(28)10-8-15)25-20(19)27(26-13)12-14-5-3-2-4-6-14/h2-11,28H,12H2,1H3
InChIKeyTWZLOOMPZGTLMY-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.18
Rot. Bonds3

About 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol

4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol (PubChem CID 135562179) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol.

Molecular Properties

Compound Name4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol
PubChem CID135562179
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol
SMILESCc1nn(Cc2ccccc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H16F3N3O/c1-13-19-17(21(22,23)24)11-18(15-7-9-16(28)10-8-15)25-20(19)27(26-13)12-14-5-3-2-4-6-14/h2-11,28H,12H2,1H3
InChIKeyTWZLOOMPZGTLMY-UHFFFAOYSA-N
XLogP5.18
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-methyl-6-phenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497825
1-benzyl-6-(4-tert-butylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497836
1-benzyl-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497817
1-benzyl-6-(5-chlorothiophen-2-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497818
3-methyl-6-(4-methylphenyl)-1-propyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497858
6-(4-tert-butylphenyl)-1-ethyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19585668
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-[(4-methylphenyl)methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29091271
1-[(4-chlorophenyl)methyl]-3-methyl-6-(1-methylpyrazol-4-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29091183
6-(4-tert-butylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 19497870
6-ethyl-3-methyl-1-[(4-methylphenyl)methyl]-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 29091523
methyl 3-methyl-1-[(4-methylphenyl)methyl]-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 25247937
1-[(4-chlorophenyl)methyl]-6-(1-ethyl-5-methylpyrazol-4-yl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
CID 29096413

Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol?
The IUPAC name of 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol (CID 135562179) is 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol.
What is the SMILES notation for 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol?
The canonical SMILES for 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol is Cc1nn(Cc2ccccc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol?
The InChIKey is TWZLOOMPZGTLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-13-19-17(21(22,23)24)11-18(15-7-9-16(28)10-8-15)25-20(19)27(26-13)12-14-5-3-2-4-6-14/h2-11,28H,12H2,1H3.
What are the key properties of 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol?
4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol has a molecular weight of 383.37 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]phenol is sourced from PubChem (CID 135562179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).