3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide

C12H9F2N5O3 — CID 126579353

IUPAC3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9F2N5O3/c13-11(14)7-2-1-3-8(12(20)16-18-15)9(7)6-22-10-4-5-19(21)17-10/h1-5,11,21H,6H2
InChIKeyYWDCSTGTXXOELC-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.09
Rot. Bonds5

About 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide

3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide (PubChem CID 126579353) has the molecular formula C12H9F2N5O3 and a molecular weight of 309.23 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide.

Molecular Properties

Compound Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide
PubChem CID126579353
Molecular FormulaC12H9F2N5O3
Molecular Weight309.23 g/mol
Exact Mass309.07
IUPAC Name3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H9F2N5O3/c13-11(14)7-2-1-3-8(12(20)16-18-15)9(7)6-22-10-4-5-19(21)17-10/h1-5,11,21H,6H2
InChIKeyYWDCSTGTXXOELC-UHFFFAOYSA-N
XLogP3.09
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.09
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': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide?
The IUPAC name of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide (CID 126579353) is 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide.
What is the SMILES notation for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide?
The canonical SMILES for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide is [N-]=[N+]=NC(=O)c1cccc(C(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide?
The InChIKey is YWDCSTGTXXOELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N5O3/c13-11(14)7-2-1-3-8(12(20)16-18-15)9(7)6-22-10-4-5-19(21)17-10/h1-5,11,21H,6H2.
What are the key properties of 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide?
3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide has a molecular weight of 309.23 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl azide is sourced from PubChem (CID 126579353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).