(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

C18H22N4O7 — CID 98085278

IUPAC(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H22N4O7/c1-8(2)21-16-13(17(23)20-21)12(14(22(25)26)18(24)19-16)9-6-10(27-3)15(29-5)11(7-9)28-4/h6-8,12,14H,1-5H3,(H,19,24)(H,20,23)/t12-,14+/m0/s1
InChIKeyZFLODGGQURYOIA-GXTWGEPZSA-N
MW406.40 g/mol
LogP1.51
Rot. Bonds6

About (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione

(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 98085278) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID98085278
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCOc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C18H22N4O7/c1-8(2)21-16-13(17(23)20-21)12(14(22(25)26)18(24)19-16)9-6-10(27-3)15(29-5)11(7-9)28-4/h6-8,12,14H,1-5H3,(H,19,24)(H,20,23)/t12-,14+/m0/s1
InChIKeyZFLODGGQURYOIA-GXTWGEPZSA-N
XLogP1.51
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (CID 98085278) is (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is COc1cc([C@H]2c3c(n(C(C)C)[nH]c3=O)NC(=O)[C@@H]2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is ZFLODGGQURYOIA-GXTWGEPZSA-N. The full InChI is InChI=1S/C18H22N4O7/c1-8(2)21-16-13(17(23)20-21)12(14(22(25)26)18(24)19-16)9-6-10(27-3)15(29-5)11(7-9)28-4/h6-8,12,14H,1-5H3,(H,19,24)(H,20,23)/t12-,14+/m0/s1.
What are the key properties of (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 406.40 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-nitro-1-propan-2-yl-4-(3,4,5-trimethoxyphenyl)-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 98085278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).