5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole

C10H13FN6O2 — CID 89456637

IUPAC5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NC1CCCC(F)(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H13FN6O2/c11-10(9-8(17(18)19)6-13-15-9)4-1-2-7(3-5-10)14-16-12/h6-7H,1-5H2,(H,13,15)
InChIKeyNDXOPTSBSKWTCT-UHFFFAOYSA-N
MW268.25 g/mol
LogP3.13
Rot. Bonds3

About 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole

5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole (PubChem CID 89456637) has the molecular formula C10H13FN6O2 and a molecular weight of 268.25 g/mol. Its IUPAC name is 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole
PubChem CID89456637
Molecular FormulaC10H13FN6O2
Molecular Weight268.25 g/mol
Exact Mass268.11
IUPAC Name5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NC1CCCC(F)(c2[nH]ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H13FN6O2/c11-10(9-8(17(18)19)6-13-15-9)4-1-2-7(3-5-10)14-16-12/h6-7H,1-5H2,(H,13,15)
InChIKeyNDXOPTSBSKWTCT-UHFFFAOYSA-N
XLogP3.13
TPSA120.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole?
The IUPAC name of 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole (CID 89456637) is 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole?
The canonical SMILES for 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole is [N-]=[N+]=NC1CCCC(F)(c2[nH]ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole?
The InChIKey is NDXOPTSBSKWTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6O2/c11-10(9-8(17(18)19)6-13-15-9)4-1-2-7(3-5-10)14-16-12/h6-7H,1-5H2,(H,13,15).
What are the key properties of 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole?
5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole has a molecular weight of 268.25 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-azido-1-fluorocycloheptyl)-4-nitro-1H-pyrazole is sourced from PubChem (CID 89456637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).