5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole

C9H11F2N5O — CID 150136423

IUPAC5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole
SMILES[N-]=[N+]=NC1CCC(c2ccn[nH]2)OCC1(F)F
InChIInChI=1S/C9H11F2N5O/c10-9(11)5-17-7(6-3-4-13-14-6)1-2-8(9)15-16-12/h3-4,7-8H,1-2,5H2,(H,13,14)
InChIKeyFCILDKCERVQJTN-UHFFFAOYSA-N
MW243.22 g/mol
LogP2.58
Rot. Bonds2

About 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole

5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole (PubChem CID 150136423) has the molecular formula C9H11F2N5O and a molecular weight of 243.22 g/mol. Its IUPAC name is 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole.

Molecular Properties

Compound Name5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole
PubChem CID150136423
Molecular FormulaC9H11F2N5O
Molecular Weight243.22 g/mol
Exact Mass243.09
IUPAC Name5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole
SMILES[N-]=[N+]=NC1CCC(c2ccn[nH]2)OCC1(F)F
InChIInChI=1S/C9H11F2N5O/c10-9(11)5-17-7(6-3-4-13-14-6)1-2-8(9)15-16-12/h3-4,7-8H,1-2,5H2,(H,13,14)
InChIKeyFCILDKCERVQJTN-UHFFFAOYSA-N
XLogP2.58
TPSA86.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 52.58
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-6,6-difluorooxepan-2-yl)-1H-pyrazole?
The IUPAC name of 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole (CID 150136423) is 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole.
What is the SMILES notation for 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole?
The canonical SMILES for 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole is [N-]=[N+]=NC1CCC(c2ccn[nH]2)OCC1(F)F.
What is the InChIKey of 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole?
The InChIKey is FCILDKCERVQJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N5O/c10-9(11)5-17-7(6-3-4-13-14-6)1-2-8(9)15-16-12/h3-4,7-8H,1-2,5H2,(H,13,14).
What are the key properties of 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole?
5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole has a molecular weight of 243.22 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-azido-6,6-difluorooxepan-2-yl)-1H-pyrazole is sourced from PubChem (CID 150136423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).