(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C19H26N8O6 — CID 172812731

IUPAC(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCCc2cnn(CCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H26N8O6/c20-24-23-13-1-2-14(15(7-13)27(32)33)21-4-3-12-8-22-26(9-12)6-5-25-10-17(29)19(31)18(30)16(25)11-28/h1-2,7-9,16-19,21,28-31H,3-6,10-11H2/t16-,17+,18-,19-/m1/s1
InChIKeySKCCLGVVQMMMIQ-FCGDIQPGSA-N
MW462.47 g/mol
LogP0.15
Rot. Bonds10

About (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 172812731) has the molecular formula C19H26N8O6 and a molecular weight of 462.47 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID172812731
Molecular FormulaC19H26N8O6
Molecular Weight462.47 g/mol
Exact Mass462.20
IUPAC Name(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILES[N-]=[N+]=Nc1ccc(NCCc2cnn(CCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H26N8O6/c20-24-23-13-1-2-14(15(7-13)27(32)33)21-4-3-12-8-22-26(9-12)6-5-25-10-17(29)19(31)18(30)16(25)11-28/h1-2,7-9,16-19,21,28-31H,3-6,10-11H2/t16-,17+,18-,19-/m1/s1
InChIKeySKCCLGVVQMMMIQ-FCGDIQPGSA-N
XLogP0.15
TPSA205.91 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 50.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 23582363
(2R,3R,4R,5S)-1-[6-(4-azido-2-nitroanilino)-3,4-dihydroxyhexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895889
1-[2-[2-[2-(4-azido-2-nitroanilino)ethyl]pyrimidin-4-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895779
1-[2-[5-[(4-azido-2-nitroanilino)methyl]thiophen-3-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 175895616
(2R,3R,4R,5S)-1-[[3-[(4-azido-2-nitroanilino)methyl]-1-bicyclo[1.1.1]pentanyl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 176786820
N-[3-[3-(4-azido-2-nitroanilino)propyl-[3-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]propyl]amino]propyl]formamide
CID 176786826
(2R,3R,4R,5S)-1-[6-[4-(2-hydroxyethyl)-2-nitroanilino]hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 172824555
(2R,3R,4R,5S)-1-[6-(4-azido-2-methylanilino)hexyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 158042559
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyrazol-1-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330397
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperidin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330420
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-[2-nitro-4-(piperazin-1-ylmethyl)anilino]hexyl]piperidine-3,4,5-triol
CID 121330425
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[6-(2-nitro-4-pyridin-3-ylanilino)hexyl]piperidine-3,4,5-triol
CID 121330460

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 172812731) is (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is [N-]=[N+]=Nc1ccc(NCCc2cnn(CCN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is SKCCLGVVQMMMIQ-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H26N8O6/c20-24-23-13-1-2-14(15(7-13)27(32)33)21-4-3-12-8-22-26(9-12)6-5-25-10-17(29)19(31)18(30)16(25)11-28/h1-2,7-9,16-19,21,28-31H,3-6,10-11H2/t16-,17+,18-,19-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 462.47 g/mol, XLogP of 0.15, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-[4-[2-(4-azido-2-nitroanilino)ethyl]pyrazol-1-yl]ethyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 172812731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).