3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

C24H23F3N4O2 — CID 135417958

IUPAC3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O2/c1-23(2,3)20-19-13-15(14-28-16-9-11-18(12-10-16)33-24(25,26)27)22(32)29-21(19)31(30-20)17-7-5-4-6-8-17/h4-13,28H,14H2,1-3H3,(H,29,32)
InChIKeyZWWBAVOMWXDKNK-UHFFFAOYSA-N
MW456.47 g/mol
LogP5.52
Rot. Bonds5

About 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417958) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417958
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C24H23F3N4O2/c1-23(2,3)20-19-13-15(14-28-16-9-11-18(12-10-16)33-24(25,26)27)22(32)29-21(19)31(30-20)17-7-5-4-6-8-17/h4-13,28H,14H2,1-3H3,(H,29,32)
InChIKeyZWWBAVOMWXDKNK-UHFFFAOYSA-N
XLogP5.52
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417948
5-[(4-ethylanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417990
3-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973786
5-[(benzylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135880351
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-methoxyphenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973769
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418090
5-[(2,5-diethoxyanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802713
5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418028
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727
5-[[2-(2-methoxyphenyl)ethylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802716
1-(4-chlorophenyl)-5-[(3-ethoxyanilino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136881903
3-methyl-4-oxo-1-phenyl-N-[4-(trifluoromethoxy)phenyl]-7H-pyrazolo[5,4-b]pyridine-5-carboxamide
CID 135853398

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417958) is 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNc3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ZWWBAVOMWXDKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-23(2,3)20-19-13-15(14-28-16-9-11-18(12-10-16)33-24(25,26)27)22(32)29-21(19)31(30-20)17-7-5-4-6-8-17/h4-13,28H,14H2,1-3H3,(H,29,32).
What are the key properties of 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 456.47 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).