3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

C25H28N4O — CID 135417939

IUPAC3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCCc3ccccc3)cc12
InChIInChI=1S/C25H28N4O/c1-25(2,3)22-21-16-19(17-26-15-14-18-10-6-4-7-11-18)24(30)27-23(21)29(28-22)20-12-8-5-9-13-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,27,30)
InChIKeyPPHWPANSTLDQHE-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.34
Rot. Bonds6

About 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one

3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417939) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417939
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCCc3ccccc3)cc12
InChIInChI=1S/C25H28N4O/c1-25(2,3)22-21-16-19(17-26-15-14-18-10-6-4-7-11-18)24(30)27-23(21)29(28-22)20-12-8-5-9-13-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,27,30)
InChIKeyPPHWPANSTLDQHE-UHFFFAOYSA-N
XLogP4.34
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
1-(1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl)-3-phenylurea
CID 10915062
N-(1,3-diphenyl-1H-pyrazol-5-yl)benzamide
CID 4156919
N-(1-methyl-3-phenylpyrazol-5-yl)benzamide
CID 2814962
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-phenylurea
CID 10871761
6-[2-(4-Fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-2-(2-methylphenyl)pyridazin-3-one
CID 136226812
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-2-methylbenzamide
CID 1508258
1,4-dimethyl-3-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135418904
n-(1,3-Diphenyl-1h-pyrazol-5-yl)-4-fluorobenzamide
CID 11164167
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
Difenamizole
CID 65695

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417939) is 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCCc3ccccc3)cc12.
What is the InChIKey of 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is PPHWPANSTLDQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-25(2,3)22-21-16-19(17-26-15-14-18-10-6-4-7-11-18)24(30)27-23(21)29(28-22)20-12-8-5-9-13-20/h4-13,16,26H,14-15,17H2,1-3H3,(H,27,30).
What are the key properties of 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 400.53 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenyl-5-[(2-phenylethylamino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).