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

C25H25ClN4O3 — CID 135925093

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)22-19-11-16(13-27-12-15-4-9-20-21(10-15)33-14-32-20)24(31)28-23(19)30(29-22)18-7-5-17(26)6-8-18/h4-11,27H,12-14H2,1-3H3,(H,28,31)
InChIKeyNBIUPTMXYVDZGG-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.68
Rot. Bonds5

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

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135925093) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135925093
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)(C)c1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C25H25ClN4O3/c1-25(2,3)22-19-11-16(13-27-12-15-4-9-20-21(10-15)33-14-32-20)24(31)28-23(19)30(29-22)18-7-5-17(26)6-8-18/h4-11,27H,12-14H2,1-3H3,(H,28,31)
InChIKeyNBIUPTMXYVDZGG-UHFFFAOYSA-N
XLogP4.68
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18e
CID 135402944
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(4-chlorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide
CID 12005863
(3-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-5-chloro-1H-indazol-1-yl)(cyclopropyl)methanone
CID 44405645
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 45488582
3-tert-butyl-5-[[(4-methoxyphenyl)methylamino]methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417936
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-(1,3-benzodioxol-5-yl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3387286
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 5164002
3-tert-butyl-1-(4-chlorophenyl)-5-[(4-ethoxyanilino)methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417972

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135925093) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-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-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one is CC(C)(C)c1nn(-c2ccc(Cl)cc2)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-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NBIUPTMXYVDZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-25(2,3)22-19-11-16(13-27-12-15-4-9-20-21(10-15)33-14-32-20)24(31)28-23(19)30(29-22)18-7-5-17(26)6-8-18/h4-11,27H,12-14H2,1-3H3,(H,28,31).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 464.95 g/mol, XLogP of 4.68, 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-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135925093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).