5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole

C9H12N6O3 — CID 118385248

IUPAC5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NCC1CCC(Cc2[nH]ncc2[N+](=O)[O-])O1
InChIInChI=1S/C9H12N6O3/c10-14-12-4-7-2-1-6(18-7)3-8-9(15(16)17)5-11-13-8/h5-7H,1-4H2,(H,11,13)
InChIKeyGKOVDTCERFGFEE-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.72
Rot. Bonds5

About 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole

5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole (PubChem CID 118385248) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole.

Molecular Properties

Compound Name5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole
PubChem CID118385248
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole
SMILES[N-]=[N+]=NCC1CCC(Cc2[nH]ncc2[N+](=O)[O-])O1
InChIInChI=1S/C9H12N6O3/c10-14-12-4-7-2-1-6(18-7)3-8-9(15(16)17)5-11-13-8/h5-7H,1-4H2,(H,11,13)
InChIKeyGKOVDTCERFGFEE-UHFFFAOYSA-N
XLogP1.72
TPSA129.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.72
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-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole?
The IUPAC name of 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole (CID 118385248) is 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole.
What is the SMILES notation for 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole?
The canonical SMILES for 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole is [N-]=[N+]=NCC1CCC(Cc2[nH]ncc2[N+](=O)[O-])O1.
What is the InChIKey of 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole?
The InChIKey is GKOVDTCERFGFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c10-14-12-4-7-2-1-6(18-7)3-8-9(15(16)17)5-11-13-8/h5-7H,1-4H2,(H,11,13).
What are the key properties of 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole?
5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole has a molecular weight of 252.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(azidomethyl)oxolan-2-yl]methyl]-4-nitro-1H-pyrazole is sourced from PubChem (CID 118385248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).