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

C15H16N4O5 — CID 98085275

IUPAC(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C15H16N4O5/c1-7(2)18-13-11(14(21)17-18)10(8-3-5-9(20)6-4-8)12(19(23)24)15(22)16-13/h3-7,10,12,20H,1-2H3,(H,16,22)(H,17,21)/t10-,12-/m1/s1
InChIKeyFTDMIGKGYOOPND-ZYHUDNBSSA-N
MW332.32 g/mol
LogP1.19
Rot. Bonds3

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

(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 98085275) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID98085275
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione
SMILESCC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C15H16N4O5/c1-7(2)18-13-11(14(21)17-18)10(8-3-5-9(20)6-4-8)12(19(23)24)15(22)16-13/h3-7,10,12,20H,1-2H3,(H,16,22)(H,17,21)/t10-,12-/m1/s1
InChIKeyFTDMIGKGYOOPND-ZYHUDNBSSA-N
XLogP1.19
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (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) is (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is CC(C)n1[nH]c(=O)c2c1NC(=O)[C@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1.
What is the InChIKey of (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is FTDMIGKGYOOPND-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H16N4O5/c1-7(2)18-13-11(14(21)17-18)10(8-3-5-9(20)6-4-8)12(19(23)24)15(22)16-13/h3-7,10,12,20H,1-2H3,(H,16,22)(H,17,21)/t10-,12-/m1/s1.
What are the key properties of (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione?
(4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 332.32 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-(4-hydroxyphenyl)-5-nitro-1-propan-2-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 98085275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).