3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione

C12H15N3O5 — CID 15401497

IUPAC3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione
SMILESO=C1Cc2[nH]nc([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2C(=O)N1
InChIInChI=1S/C12H15N3O5/c16-3-4-1-5(11(19)10(4)18)9-8-6(14-15-9)2-7(17)13-12(8)20/h4-5,10-11,16,18-19H,1-3H2,(H,14,15)(H,13,17,20)/t4-,5+,10-,11+/m1/s1
InChIKeyBUQILXVGBJEFFT-BHHCWHNDSA-N
MW281.27 g/mol
LogP-1.96
Rot. Bonds2

About 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione

3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione (PubChem CID 15401497) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione.

Molecular Properties

Compound Name3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione
PubChem CID15401497
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione
SMILESO=C1Cc2[nH]nc([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2C(=O)N1
InChIInChI=1S/C12H15N3O5/c16-3-4-1-5(11(19)10(4)18)9-8-6(14-15-9)2-7(17)13-12(8)20/h4-5,10-11,16,18-19H,1-3H2,(H,14,15)(H,13,17,20)/t4-,5+,10-,11+/m1/s1
InChIKeyBUQILXVGBJEFFT-BHHCWHNDSA-N
XLogP-1.96
TPSA135.54 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-1.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione?
The IUPAC name of 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione (CID 15401497) is 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione.
What is the SMILES notation for 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione?
The canonical SMILES for 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione is O=C1Cc2[nH]nc([C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c2C(=O)N1.
What is the InChIKey of 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione?
The InChIKey is BUQILXVGBJEFFT-BHHCWHNDSA-N. The full InChI is InChI=1S/C12H15N3O5/c16-3-4-1-5(11(19)10(4)18)9-8-6(14-15-9)2-7(17)13-12(8)20/h4-5,10-11,16,18-19H,1-3H2,(H,14,15)(H,13,17,20)/t4-,5+,10-,11+/m1/s1.
What are the key properties of 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione?
3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione has a molecular weight of 281.27 g/mol, XLogP of -1.96, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-1,7-dihydropyrazolo[4,3-c]pyridine-4,6-dione is sourced from PubChem (CID 15401497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).