5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol

C12H17N7O3 — CID 86712996

IUPAC5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CCC1O
InChIInChI=1S/C12H17N7O3/c13-16-15-9-3-5-17(6-4-11(9)20)12-10(19(21)22)7-14-18(12)8-1-2-8/h7-9,11,20H,1-6H2
InChIKeyUHCPWGPDWHJSMP-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.77
Rot. Bonds4

About 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol

5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol (PubChem CID 86712996) has the molecular formula C12H17N7O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol.

Molecular Properties

Compound Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol
PubChem CID86712996
Molecular FormulaC12H17N7O3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CCC1O
InChIInChI=1S/C12H17N7O3/c13-16-15-9-3-5-17(6-4-11(9)20)12-10(19(21)22)7-14-18(12)8-1-2-8/h7-9,11,20H,1-6H2
InChIKeyUHCPWGPDWHJSMP-UHFFFAOYSA-N
XLogP1.77
TPSA133.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.77
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

5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
CID 86680005
(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
CID 89458014
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
CID 89456706
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411098
[(4S,5S)-5-hydroxy-1-(1-methyl-4-nitropyrazol-5-yl)azepan-4-yl]carbamic acid
CID 89456612
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
1-cyclopropyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole
CID 168988411
(3S,5S)-5-amino-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411121
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine
CID 150399210
[1-(1-ethyl-4-nitropyrazol-5-yl)-5-fluoroazepan-4-yl]carbamic acid
CID 89456457

Frequently Asked Questions

What is the IUPAC name of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol?
The IUPAC name of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol (CID 86712996) is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol.
What is the SMILES notation for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol?
The canonical SMILES for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol is [N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CCC1O.
What is the InChIKey of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol?
The InChIKey is UHCPWGPDWHJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O3/c13-16-15-9-3-5-17(6-4-11(9)20)12-10(19(21)22)7-14-18(12)8-1-2-8/h7-9,11,20H,1-6H2.
What are the key properties of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol?
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol has a molecular weight of 307.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-4-ol is sourced from PubChem (CID 86712996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).