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

C21H18ClN3O3 — CID 169421564

IUPAC4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(Cc2ccccc2Cl)c2c1C(c1cccc3c1OCO3)CC(=O)N2
InChIInChI=1S/C21H18ClN3O3/c1-12-19-15(14-6-4-8-17-20(14)28-11-27-17)9-18(26)23-21(19)25(24-12)10-13-5-2-3-7-16(13)22/h2-8,15H,9-11H2,1H3,(H,23,26)
InChIKeyNDCVVNAGFZZWRI-UHFFFAOYSA-N
MW395.85 g/mol
LogP4.10
Rot. Bonds3

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

4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 169421564) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID169421564
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(Cc2ccccc2Cl)c2c1C(c1cccc3c1OCO3)CC(=O)N2
InChIInChI=1S/C21H18ClN3O3/c1-12-19-15(14-6-4-8-17-20(14)28-11-27-17)9-18(26)23-21(19)25(24-12)10-13-5-2-3-7-16(13)22/h2-8,15H,9-11H2,1H3,(H,23,26)
InChIKeyNDCVVNAGFZZWRI-UHFFFAOYSA-N
XLogP4.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-[(2-chlorophenyl)methyl]-4-(3-ethylimidazol-4-yl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136882321
(4R)-1,3-dimethyl-4-naphthalen-1-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136733990
(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878712
4-(2-chlorophenyl)-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135658733
1-[(2-chlorophenyl)methyl]-4-(1,2-thiazol-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169414820
(4S)-4-(2-chlorophenyl)-3-methyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136737428
(4R)-4-(2,4-dichlorophenyl)-1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136826052
(4R)-4-(5-acetylthiophen-3-yl)-1-benzyl-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697855
1-cyclopentyl-3-methyl-4-[2-(pyrazol-1-ylmethyl)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 170503607
(4S)-4-(2,3-dichlorophenyl)-3-methyl-1-(6-oxo-1H-pyridazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135878799
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
(4S)-4-(3-fluoro-4-pyridinyl)-3-methyl-1-[(3-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697980

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 169421564) is 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(Cc2ccccc2Cl)c2c1C(c1cccc3c1OCO3)CC(=O)N2.
What is the InChIKey of 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NDCVVNAGFZZWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-12-19-15(14-6-4-8-17-20(14)28-11-27-17)9-18(26)23-21(19)25(24-12)10-13-5-2-3-7-16(13)22/h2-8,15H,9-11H2,1H3,(H,23,26).
What are the key properties of 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 395.85 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-4-yl)-1-[(2-chlorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 169421564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).