2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol

C10H13FN6O3 — CID 89456741

IUPAC2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol
SMILES[N-]=[N+]=NC1CCC(F)(c2[nH]ncc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C10H13FN6O3/c11-10(9-7(17(19)20)5-13-15-9)3-1-6(14-16-12)8(18)2-4-10/h5-6,8,18H,1-4H2,(H,13,15)
InChIKeyOBKSJVDKERLQHI-UHFFFAOYSA-N
MW284.25 g/mol
LogP2.10
Rot. Bonds3

About 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol

2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol (PubChem CID 89456741) has the molecular formula C10H13FN6O3 and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol.

Molecular Properties

Compound Name2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol
PubChem CID89456741
Molecular FormulaC10H13FN6O3
Molecular Weight284.25 g/mol
Exact Mass284.10
IUPAC Name2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol
SMILES[N-]=[N+]=NC1CCC(F)(c2[nH]ncc2[N+](=O)[O-])CCC1O
InChIInChI=1S/C10H13FN6O3/c11-10(9-7(17(19)20)5-13-15-9)3-1-6(14-16-12)8(18)2-4-10/h5-6,8,18H,1-4H2,(H,13,15)
InChIKeyOBKSJVDKERLQHI-UHFFFAOYSA-N
XLogP2.10
TPSA140.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol?
The IUPAC name of 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol (CID 89456741) is 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol.
What is the SMILES notation for 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol?
The canonical SMILES for 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol is [N-]=[N+]=NC1CCC(F)(c2[nH]ncc2[N+](=O)[O-])CCC1O.
What is the InChIKey of 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol?
The InChIKey is OBKSJVDKERLQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN6O3/c11-10(9-7(17(19)20)5-13-15-9)3-1-6(14-16-12)8(18)2-4-10/h5-6,8,18H,1-4H2,(H,13,15).
What are the key properties of 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol?
2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol has a molecular weight of 284.25 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-5-fluoro-5-(4-nitro-1H-pyrazol-5-yl)cycloheptan-1-ol is sourced from PubChem (CID 89456741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).