3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

C24H24ClFN4O — CID 135880352

IUPAC3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12
InChIInChI=1S/C24H24ClFN4O/c1-24(2,3)21-20-12-16(14-27-13-15-4-8-18(26)9-5-15)23(31)28-22(20)30(29-21)19-10-6-17(25)7-11-19/h4-12,27H,13-14H2,1-3H3,(H,28,31)
InChIKeyYDQDMYYJDWYDIZ-UHFFFAOYSA-N
MW438.93 g/mol
LogP5.09
Rot. Bonds5

About 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135880352) has the molecular formula C24H24ClFN4O and a molecular weight of 438.93 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135880352
Molecular FormulaC24H24ClFN4O
Molecular Weight438.93 g/mol
Exact Mass438.16
IUPAC Name3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12
InChIInChI=1S/C24H24ClFN4O/c1-24(2,3)21-20-12-16(14-27-13-15-4-8-18(26)9-5-15)23(31)28-22(20)30(29-21)19-10-6-17(25)7-11-19/h4-12,27H,13-14H2,1-3H3,(H,28,31)
InChIKeyYDQDMYYJDWYDIZ-UHFFFAOYSA-N
XLogP5.09
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[4-(fluoromethyl)phenyl]-5-[[(4-fluorophenyl)methylamino]methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136500103
3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
CID 143498105
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417958
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727
3-tert-butyl-5-[(4-cyclohexylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417948
1-(4-chlorophenyl)-5-[(3-ethoxyanilino)methyl]-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136881903
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)methanamine
CID 83083511
3-(4-methylphenyl)-1-phenyl-5-[(pyridin-3-ylmethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135495879
5-[(4-ethylanilino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417990
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylamino]-4-methyl-1H-pyrimidin-6-one
CID 136780202

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135880352) is 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc(F)cc3)cc12.
What is the InChIKey of 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is YDQDMYYJDWYDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O/c1-24(2,3)21-20-12-16(14-27-13-15-4-8-18(26)9-5-15)23(31)28-22(20)30(29-21)19-10-6-17(25)7-11-19/h4-12,27H,13-14H2,1-3H3,(H,28,31).
What are the key properties of 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 438.93 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-chlorophenyl)-5-[[(4-fluorophenyl)methylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135880352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).