1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C19H23N3O3 — CID 169411356

IUPAC1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCn1nc(C)c2c1NC(=O)CC2c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-3-4-7-22-19-18(12(2)21-22)14(11-17(23)20-19)13-5-6-15-16(10-13)25-9-8-24-15/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,20,23)
InChIKeyTXQJRMRNHFXZIB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.24
Rot. Bonds4

About 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 169411356) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID169411356
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCCCCn1nc(C)c2c1NC(=O)CC2c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-3-4-7-22-19-18(12(2)21-22)14(11-17(23)20-19)13-5-6-15-16(10-13)25-9-8-24-15/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,20,23)
InChIKeyTXQJRMRNHFXZIB-UHFFFAOYSA-N
XLogP3.24
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-1-yl]acetate
CID 135632968
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylsulfanyl-1-methyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 23609611
(4S)-4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136920126
N-methyl-4-[(4R)-3-methyl-6-oxo-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzenesulfonamide
CID 136820635
4-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-2-propyl-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 169418395
3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-2,5-dione
CID 82082678
2-[2-methoxy-4-[(4S)-3-methyl-6-oxo-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenoxy]acetamide
CID 136713751
(4S)-4-(1,3-benzodioxol-5-yl)-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 95389030
3-methyl-1-(3-methylbutyl)-4-[4-(4-methylpiperazin-1-yl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169417189
3-methyl-4-(2-morpholin-4-ylquinolin-3-yl)-1-propyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170507575
(4S)-4-(4-butoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136871388
(4R)-4-(4-fluorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136892937

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 169411356) is 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CCCCn1nc(C)c2c1NC(=O)CC2c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is TXQJRMRNHFXZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-4-7-22-19-18(12(2)21-22)14(11-17(23)20-19)13-5-6-15-16(10-13)25-9-8-24-15/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H,20,23).
What are the key properties of 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 341.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 169411356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).