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

C25H28N4O2 — CID 135417951

IUPAC3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O2/c1-5-31-20-13-11-18(12-14-20)26-16-17-15-21-22(25(2,3)4)28-29(23(21)27-24(17)30)19-9-7-6-8-10-19/h6-15,26H,5,16H2,1-4H3,(H,27,30)
InChIKeyGIPVMPWRQKFQJJ-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.02
Rot. Bonds6

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

3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417951) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417951
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1
InChIInChI=1S/C25H28N4O2/c1-5-31-20-13-11-18(12-14-20)26-16-17-15-21-22(25(2,3)4)28-29(23(21)27-24(17)30)19-9-7-6-8-10-19/h6-15,26H,5,16H2,1-4H3,(H,27,30)
InChIKeyGIPVMPWRQKFQJJ-UHFFFAOYSA-N
XLogP5.02
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.02
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

1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(2-morpholin-4-ylethoxy)phenyl]urea
CID 10972838
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-(4-fluoro-phenyl)-urea
CID 135423938
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
1-(4-methoxyphenyl)-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869429
1-[4-(benzyloxy)phenyl]-3-[4-({4-oxo-2H,4H,5H-pyrazolo[3,4-d]pyrimidin-2-yl}methyl)phenyl]urea
CID 135869431
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-phenoxy-phenyl)-urea
CID 17941443
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-[4-(pyridin-4-ylmethoxy)-phenyl]-urea
CID 17941464
1-(5-tert-Butyl-2-methyl-2H-pyrazol-3-yl)-3-(4-p-tolyloxy-phenyl)-urea
CID 44286077
1-[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-3-ethyl-urea
CID 135493551
N-[3-(1-Ethyl-3-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-acetamide
CID 135497265
[3-(1,3-Dimethyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-4-propoxy-phenyl]-urea
CID 135503843
6-(5-Amino-2-propoxy-phenyl)-1-ethyl-3-methyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
CID 135536759

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417951) is 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is CCOc1ccc(NCc2cc3c(C(C)(C)C)nn(-c4ccccc4)c3[nH]c2=O)cc1.
What is the InChIKey of 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is GIPVMPWRQKFQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-5-31-20-13-11-18(12-14-20)26-16-17-15-21-22(25(2,3)4)28-29(23(21)27-24(17)30)19-9-7-6-8-10-19/h6-15,26H,5,16H2,1-4H3,(H,27,30).
What are the key properties of 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 416.53 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[(4-ethoxyanilino)methyl]-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).