5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole

C9H12FN5O — CID 150894549

IUPAC5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole
SMILES[N-]=[N+]=NC1CCOC(c2ccn[nH]2)CC1F
InChIInChI=1S/C9H12FN5O/c10-6-5-9(8-1-3-12-13-8)16-4-2-7(6)14-15-11/h1,3,6-7,9H,2,4-5H2,(H,12,13)
InChIKeyKYSCPTNMPXEIRJ-UHFFFAOYSA-N
MW225.23 g/mol
LogP2.28
Rot. Bonds2

About 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole

5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole (PubChem CID 150894549) has the molecular formula C9H12FN5O and a molecular weight of 225.23 g/mol. Its IUPAC name is 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole
PubChem CID150894549
Molecular FormulaC9H12FN5O
Molecular Weight225.23 g/mol
Exact Mass225.10
IUPAC Name5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole
SMILES[N-]=[N+]=NC1CCOC(c2ccn[nH]2)CC1F
InChIInChI=1S/C9H12FN5O/c10-6-5-9(8-1-3-12-13-8)16-4-2-7(6)14-15-11/h1,3,6-7,9H,2,4-5H2,(H,12,13)
InChIKeyKYSCPTNMPXEIRJ-UHFFFAOYSA-N
XLogP2.28
TPSA86.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole (CID 150894549) is 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole is [N-]=[N+]=NC1CCOC(c2ccn[nH]2)CC1F.
What is the InChIKey of 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole?
The InChIKey is KYSCPTNMPXEIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN5O/c10-6-5-9(8-1-3-12-13-8)16-4-2-7(6)14-15-11/h1,3,6-7,9H,2,4-5H2,(H,12,13).
What are the key properties of 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole?
5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole has a molecular weight of 225.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-azido-4-fluorooxepan-2-yl)-1H-pyrazole is sourced from PubChem (CID 150894549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).