(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C16H16N4O5 — CID 136766751

IUPAC(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O5/c1-8(2)19-15-10(6-17-19)13(14(20(22)23)16(21)18-15)9-3-4-11-12(5-9)25-7-24-11/h3-6,8,13-14H,7H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyXHDOLJAXRBBBKL-KGLIPLIRSA-N
MW344.33 g/mol
LogP1.92
Rot. Bonds3

About (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136766751) has the molecular formula C16H16N4O5 and a molecular weight of 344.33 g/mol. Its IUPAC name is (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136766751
Molecular FormulaC16H16N4O5
Molecular Weight344.33 g/mol
Exact Mass344.11
IUPAC Name(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N4O5/c1-8(2)19-15-10(6-17-19)13(14(20(22)23)16(21)18-15)9-3-4-11-12(5-9)25-7-24-11/h3-6,8,13-14H,7H2,1-2H3,(H,18,21)/t13-,14+/m1/s1
InChIKeyXHDOLJAXRBBBKL-KGLIPLIRSA-N
XLogP1.92
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5R)-4-(3,4-difluorophenyl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136766781
methyl 4-[(4R,5R)-5-nitro-6-oxo-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzoate
CID 136766757
5-nitro-1-propan-2-yl-4-thiophen-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135636822
4-(7-methoxy-1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 91973016
(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
(8R,9S)-8-(1,3-benzodioxol-5-yl)-4-tert-butyl-10-phenyl-2,4,5,10,12-pentazatricyclo[7.3.0.03,7]dodeca-1,3(7),5-trien-11-one
CID 136892922
(2R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 749249
(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
CID 98085275
(4R)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400305
(4S)-4-(1,3-benzodioxol-5-yl)-1-cyclohexyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 1400304
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(4S)-1-propan-2-yl-4-(trifluoromethyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136669930

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136766751) is (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is CC(C)n1ncc2c1NC(=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is XHDOLJAXRBBBKL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H16N4O5/c1-8(2)19-15-10(6-17-19)13(14(20(22)23)16(21)18-15)9-3-4-11-12(5-9)25-7-24-11/h3-6,8,13-14H,7H2,1-2H3,(H,18,21)/t13-,14+/m1/s1.
What are the key properties of (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 344.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(1,3-benzodioxol-5-yl)-5-nitro-1-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136766751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).