(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol

C10H14N6O4 — CID 90085212

IUPAC(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1C1C[C@H](O)[C@@H](N=[N+]=[N-])CCO1
InChIInChI=1S/C10H14N6O4/c1-15-10(7(5-12-15)16(18)19)9-4-8(17)6(13-14-11)2-3-20-9/h5-6,8-9,17H,2-4H2,1H3/t6-,8-,9?/m0/s1
InChIKeyROMAOZATQIFCNL-ICIOHDDNSA-N
MW282.26 g/mol
LogP1.22
Rot. Bonds3

About (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol

(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol (PubChem CID 90085212) has the molecular formula C10H14N6O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol.

Molecular Properties

Compound Name(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
PubChem CID90085212
Molecular FormulaC10H14N6O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
SMILESCn1ncc([N+](=O)[O-])c1C1C[C@H](O)[C@@H](N=[N+]=[N-])CCO1
InChIInChI=1S/C10H14N6O4/c1-15-10(7(5-12-15)16(18)19)9-4-8(17)6(13-14-11)2-3-20-9/h5-6,8-9,17H,2-4H2,1H3/t6-,8-,9?/m0/s1
InChIKeyROMAOZATQIFCNL-ICIOHDDNSA-N
XLogP1.22
TPSA139.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
5-[5-azido-6-(trideuteriomethoxy)oxepan-2-yl]-1-methyl-4-nitropyrazole
CID 90072465
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786
(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
CID 89458014
tert-butyl N-[7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 144595344
1-methyl-4-nitro-5-[(2R)-2,3,6,7-tetrahydrooxepin-2-yl]pyrazole
CID 125482018
imino-[(2S,4R,7S)-2-methyl-7-(1-methyl-4-nitropyrazol-5-yl)-3-oxooxepan-4-yl]iminoazanium
CID 158557854
5-(6-fluorooxepan-2-yl)-1-methyl-4-nitropyrazole
CID 144923536
(3S,6S)-6-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 129409216
tert-butyl N-[(3S)-3-fluoro-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl]carbamate
CID 118270554
[(3R,4R,7R)-3-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-yl] acetate
CID 125493182
[(3R,4S,7S)-4-bromo-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-yl] acetate
CID 125490101

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol?
The IUPAC name of (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol (CID 90085212) is (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol.
What is the SMILES notation for (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol?
The canonical SMILES for (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol is Cn1ncc([N+](=O)[O-])c1C1C[C@H](O)[C@@H](N=[N+]=[N-])CCO1.
What is the InChIKey of (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol?
The InChIKey is ROMAOZATQIFCNL-ICIOHDDNSA-N. The full InChI is InChI=1S/C10H14N6O4/c1-15-10(7(5-12-15)16(18)19)9-4-8(17)6(13-14-11)2-3-20-9/h5-6,8-9,17H,2-4H2,1H3/t6-,8-,9?/m0/s1.
What are the key properties of (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol?
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol has a molecular weight of 282.26 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol is sourced from PubChem (CID 90085212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).