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

C12H8F3N5O4 — CID 126579472

IUPAC2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8F3N5O4/c13-12(14,15)24-9-3-1-2-7(11(21)17-19-16)8(9)6-23-10-4-5-20(22)18-10/h1-5,22H,6H2
InChIKeyJMIITPIERUKLRN-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.05
Rot. Bonds5

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

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide (PubChem CID 126579472) has the molecular formula C12H8F3N5O4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide.

Molecular Properties

Compound Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
PubChem CID126579472
Molecular FormulaC12H8F3N5O4
Molecular Weight343.22 g/mol
Exact Mass343.05
IUPAC Name2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1
InChIInChI=1S/C12H8F3N5O4/c13-12(14,15)24-9-3-1-2-7(11(21)17-19-16)8(9)6-23-10-4-5-20(22)18-10/h1-5,22H,6H2
InChIKeyJMIITPIERUKLRN-UHFFFAOYSA-N
XLogP3.05
TPSA122.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
CID 160731270
3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
CID 159780699
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579877
propyl 2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoate
CID 161300654
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
methyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoate
CID 126575695
ethyl 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzoate
CID 126579574
3-ethynyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579405
1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole
CID 155217908
3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide?
The IUPAC name of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide (CID 126579472) is 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide.
What is the SMILES notation for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide?
The canonical SMILES for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide is [N-]=[N+]=NC(=O)c1cccc(OC(F)(F)F)c1COc1ccn(O)n1.
What is the InChIKey of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide?
The InChIKey is JMIITPIERUKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O4/c13-12(14,15)24-9-3-1-2-7(11(21)17-19-16)8(9)6-23-10-4-5-20(22)18-10/h1-5,22H,6H2.
What are the key properties of 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide?
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide has a molecular weight of 343.22 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide is sourced from PubChem (CID 126579472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).