5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole

C10H12F2N6O3 — CID 118270652

IUPAC5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NC1COC(Cc2[nH]ncc2[N+](=O)[O-])CC(F)(F)C1
InChIInChI=1S/C10H12F2N6O3/c11-10(12)2-6(15-17-13)5-21-7(3-10)1-8-9(18(19)20)4-14-16-8/h4,6-7H,1-3,5H2,(H,14,16)
InChIKeyPKYBFXQYKMHYOS-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.35
Rot. Bonds4

About 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole

5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole (PubChem CID 118270652) has the molecular formula C10H12F2N6O3 and a molecular weight of 302.24 g/mol. Its IUPAC name is 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole
PubChem CID118270652
Molecular FormulaC10H12F2N6O3
Molecular Weight302.24 g/mol
Exact Mass302.09
IUPAC Name5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NC1COC(Cc2[nH]ncc2[N+](=O)[O-])CC(F)(F)C1
InChIInChI=1S/C10H12F2N6O3/c11-10(12)2-6(15-17-13)5-21-7(3-10)1-8-9(18(19)20)4-14-16-8/h4,6-7H,1-3,5H2,(H,14,16)
InChIKeyPKYBFXQYKMHYOS-UHFFFAOYSA-N
XLogP2.35
TPSA129.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.35
H-Bond Donors ≤ 51
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 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole (CID 118270652) is 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole is [N-]=[N+]=NC1COC(Cc2[nH]ncc2[N+](=O)[O-])CC(F)(F)C1.
What is the InChIKey of 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole?
The InChIKey is PKYBFXQYKMHYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N6O3/c11-10(12)2-6(15-17-13)5-21-7(3-10)1-8-9(18(19)20)4-14-16-8/h4,6-7H,1-3,5H2,(H,14,16).
What are the key properties of 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole?
5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole has a molecular weight of 302.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-azido-4,4-difluorooxepan-2-yl)methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118270652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).