5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

C32H32N4O — CID 135418028

IUPAC5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C5CCCCC5)cc4)cc23)cc1
InChIInChI=1S/C32H32N4O/c1-22-12-14-25(15-13-22)30-29-20-26(32(37)34-31(29)36(35-30)28-10-6-3-7-11-28)21-33-27-18-16-24(17-19-27)23-8-4-2-5-9-23/h3,6-7,10-20,23,33H,2,4-5,8-9,21H2,1H3,(H,34,37)
InChIKeyILXUZSPJJSPISQ-UHFFFAOYSA-N
MW488.64 g/mol
LogP7.35
Rot. Bonds6

About 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one

5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418028) has the molecular formula C32H32N4O and a molecular weight of 488.64 g/mol. Its IUPAC name is 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418028
Molecular FormulaC32H32N4O
Molecular Weight488.64 g/mol
Exact Mass488.26
IUPAC Name5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C5CCCCC5)cc4)cc23)cc1
InChIInChI=1S/C32H32N4O/c1-22-12-14-25(15-13-22)30-29-20-26(32(37)34-31(29)36(35-30)28-10-6-3-7-11-28)21-33-27-18-16-24(17-19-27)23-8-4-2-5-9-23/h3,6-7,10-20,23,33H,2,4-5,8-9,21H2,1H3,(H,34,37)
InChIKeyILXUZSPJJSPISQ-UHFFFAOYSA-N
XLogP7.35
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
3-(4-methoxyphenyl)-5-[(4-methylanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135973786
5-[(3,4-dimethylanilino)methyl]-3-(3-fluorophenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418090
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
3-(3,4-dimethoxyphenyl)-5-[(3-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 136798404
3-tert-butyl-1-phenyl-5-[[4-(trifluoromethoxy)anilino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417958
[3-(4-fluorophenyl)-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridin-5-yl]methyl-[[(2S)-oxolan-2-yl]methyl]azanium
CID 135617386
3-methyl-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135749188
3-(3-fluorocyclohexyl)-5-[[(4-fluorophenyl)methylamino]methyl]-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
CID 143498105
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
5-[[(2-fluorophenyl)methylamino]methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135802727

Frequently Asked Questions

What is the IUPAC name of 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418028) is 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc(-c2nn(-c3ccccc3)c3[nH]c(=O)c(CNc4ccc(C5CCCCC5)cc4)cc23)cc1.
What is the InChIKey of 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is ILXUZSPJJSPISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O/c1-22-12-14-25(15-13-22)30-29-20-26(32(37)34-31(29)36(35-30)28-10-6-3-7-11-28)21-33-27-18-16-24(17-19-27)23-8-4-2-5-9-23/h3,6-7,10-20,23,33H,2,4-5,8-9,21H2,1H3,(H,34,37).
What are the key properties of 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 488.64 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-cyclohexylanilino)methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).