4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C21H16ClN3O4 — CID 135857465

IUPAC4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C21H16ClN3O4/c1-11-19-15(20(27)12-5-6-16-17(7-12)29-10-28-16)9-18(26)23-21(19)25(24-11)14-4-2-3-13(22)8-14/h2-8,15H,9-10H2,1H3,(H,23,26)
InChIKeyUDCRKFVRSKUTLW-UHFFFAOYSA-N
MW409.83 g/mol
LogP3.87
Rot. Bonds3

About 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135857465) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135857465
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC Name4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2cccc(Cl)c2)c2c1C(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2
InChIInChI=1S/C21H16ClN3O4/c1-11-19-15(20(27)12-5-6-16-17(7-12)29-10-28-16)9-18(26)23-21(19)25(24-11)14-4-2-3-13(22)8-14/h2-8,15H,9-10H2,1H3,(H,23,26)
InChIKeyUDCRKFVRSKUTLW-UHFFFAOYSA-N
XLogP3.87
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.83
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 45488582
4-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135653431
N-[2-(3-chlorophenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 2160231
4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135652657
3-amino-2-(4-chlorophenyl)-5-(3,4,5-trimethoxyphenyl)-5,7-dihydro-4H-pyrazolo[3,4-b]pyridin-6-one
CID 168276304
4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135652212
4-(1,3-Benzodioxol-5-yl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 2816037
4-(1,3-benzodioxol-5-yl)-3-methyl-6-oxo-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 4585666
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 5012610
4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135652073
4-(2,3-Dihydro-1,4-benzodioxine-6-carbonyl)-1-(4-methoxyphenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-B]pyridin-6-one
CID 135986496
(4R)-4-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135830496

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135857465) is 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2cccc(Cl)c2)c2c1C(C(=O)c1ccc3c(c1)OCO3)CC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is UDCRKFVRSKUTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-11-19-15(20(27)12-5-6-16-17(7-12)29-10-28-16)9-18(26)23-21(19)25(24-11)14-4-2-3-13(22)8-14/h2-8,15H,9-10H2,1H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 409.83 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135857465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).