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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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).