5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one

C12H15N7O3 — CID 86680005

IUPAC5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(=O)C1
InChIInChI=1S/C12H15N7O3/c13-16-15-8-3-4-17(7-10(20)5-8)12-11(19(21)22)6-14-18(12)9-1-2-9/h6,8-9H,1-5,7H2
InChIKeyCIXXCDVYDLBNOH-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.97
Rot. Bonds4

About 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one

5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one (PubChem CID 86680005) has the molecular formula C12H15N7O3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one.

Molecular Properties

Compound Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
PubChem CID86680005
Molecular FormulaC12H15N7O3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one
SMILES[N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(=O)C1
InChIInChI=1S/C12H15N7O3/c13-16-15-8-3-4-17(7-10(20)5-8)12-11(19(21)22)6-14-18(12)9-1-2-9/h6,8-9H,1-5,7H2
InChIKeyCIXXCDVYDLBNOH-UHFFFAOYSA-N
XLogP1.97
TPSA130.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.97
H-Bond Donors ≤ 50
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-4-ol
CID 86712996
(3R,5S)-5-azido-3-methyl-1-(1-methyl-4-nitropyrazol-5-yl)azepan-3-ol
CID 129411098
5-azido-1-[1-(2,2-difluoroethyl)-4-nitropyrazol-5-yl]azepan-3-ol
CID 89456706
[[1-(1-methyl-4-nitropyrazol-5-yl)-6-oxoazepan-4-yl]amino]carbamic acid
CID 175286055
6-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-one
CID 86713786
4-(1-cyclopropyl-4-nitropyrazol-5-yl)-6,6-difluoro-5H-1,4-diazepine
CID 150399210
1-cyclopropyl-4-[(3S)-3-methylpyrrolidin-1-yl]-5-nitroindazole
CID 168988411
(1S,7R)-7-azido-4-(1-methyl-4-nitropyrazol-5-yl)cyclohept-3-en-1-ol
CID 89458014
4-methoxy-1-(1-methyl-4-nitropyrazol-5-yl)piperidine
CID 141363083
(4S,5S)-5-azido-2-(1-methyl-4-nitropyrazol-5-yl)oxepan-4-ol
CID 90085212
1-(4-azido-2-nitrophenyl)-4-methylpiperidine
CID 169325227
(4R,7R)-4-azido-7-(1-methyl-4-nitropyrazol-5-yl)oxepan-3-ol
CID 118270368

Frequently Asked Questions

What is the IUPAC name of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one?
The IUPAC name of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one (CID 86680005) is 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one.
What is the SMILES notation for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one?
The canonical SMILES for 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one is [N-]=[N+]=NC1CCN(c2c([N+](=O)[O-])cnn2C2CC2)CC(=O)C1.
What is the InChIKey of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one?
The InChIKey is CIXXCDVYDLBNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O3/c13-16-15-8-3-4-17(7-10(20)5-8)12-11(19(21)22)6-14-18(12)9-1-2-9/h6,8-9H,1-5,7H2.
What are the key properties of 5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one?
5-azido-1-(1-cyclopropyl-4-nitropyrazol-5-yl)azepan-3-one has a molecular weight of 305.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 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-3-one is sourced from PubChem (CID 86680005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).