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

C25H26N4O3 — CID 135417938

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C25H26N4O3/c1-25(2,3)22-19-12-17(14-26-13-16-9-10-20-21(11-16)32-15-31-20)24(30)27-23(19)29(28-22)18-7-5-4-6-8-18/h4-12,26H,13-15H2,1-3H3,(H,27,30)
InChIKeyBFNFGKQFSSNIEE-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.03
Rot. Bonds5

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

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417938) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417938
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C25H26N4O3/c1-25(2,3)22-19-12-17(14-26-13-16-9-10-20-21(11-16)32-15-31-20)24(30)27-23(19)29(28-22)18-7-5-4-6-8-18/h4-12,26H,13-15H2,1-3H3,(H,27,30)
InChIKeyBFNFGKQFSSNIEE-UHFFFAOYSA-N
XLogP4.03
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide
CID 3236349
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1-(3,5-dimethylphenyl)triazole-4-carboxamide
CID 3236908
5-(1,3-benzodioxol-5-yl)-N-(3-methylphenyl)-7-(trifluoromethyl)-1,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3245062
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide
CID 12006201
3-tert-butyl-5-[[(4-methoxyphenyl)methylamino]methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417936
3-tert-Butyl-5-[(4-ethoxy-phenylamino)-methyl]-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417951
3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417962
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135418000
5-[[(4-methoxyphenyl)methylamino]methyl]-3-(4-methylphenyl)-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135418013
3-tert-Butyl-5-[(3-ethoxy-phenylamino)-methyl]-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135473421
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135925093

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417938) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is BFNFGKQFSSNIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-25(2,3)22-19-12-17(14-26-13-16-9-10-20-21(11-16)32-15-31-20)24(30)27-23(19)29(28-22)18-7-5-4-6-8-18/h4-12,26H,13-15H2,1-3H3,(H,27,30).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 430.51 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).