(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H21N3O5 — CID 135897111

IUPAC(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C22H21N3O5/c1-27-18-5-3-4-14(21(18)28-2)15-9-20(26)24-22-16(15)10-23-25(22)11-13-6-7-17-19(8-13)30-12-29-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyDOANCFZDXUVEAJ-OAHLLOKOSA-N
MW407.43 g/mol
LogP3.15
Rot. Bonds5

About (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135897111) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135897111
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)c1OC
InChIInChI=1S/C22H21N3O5/c1-27-18-5-3-4-14(21(18)28-2)15-9-20(26)24-22-16(15)10-23-25(22)11-13-6-7-17-19(8-13)30-12-29-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1
InChIKeyDOANCFZDXUVEAJ-OAHLLOKOSA-N
XLogP3.15
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-(2-methoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655914
(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893988
1-(1,3-benzodioxol-5-ylmethyl)-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135655913
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135932968
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-(3-fluorophenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135894032
(4R)-1-(1,3-benzodioxol-5-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135894036
1-benzyl-4-(6-methyl-1,3-benzodioxol-5-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 171911372
(4S)-1-cyclopentyl-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136800406
(4S)-1-(thiophen-2-ylmethyl)-4-(2,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136899558
(4R)-1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887397
1-propan-2-yl-4-(2,3,4-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632705
8-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 50954568

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135897111) is (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)c1OC.
What is the InChIKey of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is DOANCFZDXUVEAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-27-18-5-3-4-14(21(18)28-2)15-9-20(26)24-22-16(15)10-23-25(22)11-13-6-7-17-19(8-13)30-12-29-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,26)/t15-/m1/s1.
What are the key properties of (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.43 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-(2,3-dimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135897111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).