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

C22H20N4O3 — CID 135417983

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C22H20N4O3/c1-14-18-10-16(12-23-11-15-7-8-19-20(9-15)29-13-28-19)22(27)24-21(18)26(25-14)17-5-3-2-4-6-17/h2-10,23H,11-13H2,1H3,(H,24,27)
InChIKeyOZGSLSBBAKQNJL-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.04
Rot. Bonds5

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

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135417983) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135417983
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C22H20N4O3/c1-14-18-10-16(12-23-11-15-7-8-19-20(9-15)29-13-28-19)22(27)24-21(18)26(25-14)17-5-3-2-4-6-17/h2-10,23H,11-13H2,1H3,(H,24,27)
InChIKeyOZGSLSBBAKQNJL-UHFFFAOYSA-N
XLogP3.04
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
(5-Amino-3-methyl-4-phenylpyrazol-1-yl)(benzo[1,3]dioxol-5-yl)methanone
CID 712995
4-(1,3-benzodioxol-5-yl)-3-methyl-1-phenyl-4,8-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7(6H)-one
CID 2941888
Flt3-IN-6
CID 138454787
1-(5-Propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidine-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 653680
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
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 5308813
(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
2-(3,4-dimethyl-6-oxo-1-phenylpyrazolo[5,4-b]pyridin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 16026527
7-[(3-Methoxyphenyl)methyl]-3,4-dimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-6-one
CID 16027162

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135417983) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccccc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is OZGSLSBBAKQNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-14-18-10-16(12-23-11-15-7-8-19-20(9-15)29-13-28-19)22(27)24-21(18)26(25-14)17-5-3-2-4-6-17/h2-10,23H,11-13H2,1H3,(H,24,27).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 388.43 g/mol, XLogP of 3.04, 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-methyl-1-phenyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135417983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).