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

C17H18N4O7 — CID 91973016

IUPAC4-(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
SMILESCOc1cc(C2c3c(n(C(C)C)[nH]c3=O)NC(=O)C2[N+](=O)[O-])cc2c1OCO2
InChIInChI=1S/C17H18N4O7/c1-7(2)20-15-12(16(22)19-20)11(13(21(24)25)17(23)18-15)8-4-9(26-3)14-10(5-8)27-6-28-14/h4-5,7,11,13H,6H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyFFXYYGGRXNZSHA-UHFFFAOYSA-N
MW390.35 g/mol
LogP1.22
Rot. Bonds4

About 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

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 (PubChem CID 91973016) has the molecular formula C17H18N4O7 and a molecular weight of 390.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID91973016
Molecular FormulaC17H18N4O7
Molecular Weight390.35 g/mol
Exact Mass390.12
IUPAC Name4-(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
SMILESCOc1cc(C2c3c(n(C(C)C)[nH]c3=O)NC(=O)C2[N+](=O)[O-])cc2c1OCO2
InChIInChI=1S/C17H18N4O7/c1-7(2)20-15-12(16(22)19-20)11(13(21(24)25)17(23)18-15)8-4-9(26-3)14-10(5-8)27-6-28-14/h4-5,7,11,13H,6H2,1-3H3,(H,18,23)(H,19,22)
InChIKeyFFXYYGGRXNZSHA-UHFFFAOYSA-N
XLogP1.22
TPSA137.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 51.22
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2c3c(n(C(C)C)[nH]c3=O)NC(=O)C2[N+](=O)[O-])cc2c1OCO2.
What is the InChIKey of 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?
The InChIKey is FFXYYGGRXNZSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7/c1-7(2)20-15-12(16(22)19-20)11(13(21(24)25)17(23)18-15)8-4-9(26-3)14-10(5-8)27-6-28-14/h4-5,7,11,13H,6H2,1-3H3,(H,18,23)(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 390.35 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91973016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).