5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

C12H12BrFN4O2 — CID 114673540

IUPAC5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(Oc2cc(Br)ccc2F)c1/C(N)=N/O
InChIInChI=1S/C12H12BrFN4O2/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyAFRHIHJPAJWEGL-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.52
Rot. Bonds3

About 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide

5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 114673540) has the molecular formula C12H12BrFN4O2 and a molecular weight of 343.16 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID114673540
Molecular FormulaC12H12BrFN4O2
Molecular Weight343.16 g/mol
Exact Mass342.01
IUPAC Name5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
SMILESCc1nn(C)c(Oc2cc(Br)ccc2F)c1/C(N)=N/O
InChIInChI=1S/C12H12BrFN4O2/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17)
InChIKeyAFRHIHJPAJWEGL-UHFFFAOYSA-N
XLogP2.52
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
5-(2,5-dimethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952252
5-(2,3-dichlorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76951926
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114674233
5-(2,5-dimethylpyrazol-3-yl)oxy-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 81345751
4-bromo-2-(5-bromo-2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 114904369
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(4-ethylphenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 76952346
4-(5-bromo-2-fluorophenoxy)-3,5-difluoro-N'-hydroxybenzenecarboximidamide
CID 114673566
2-(5-bromo-2-fluorophenoxy)-N'-hydroxy-6-methylsulfanylbenzenecarboximidamide
CID 114673561
2-(5-bromo-2-fluorophenoxy)-6-chloro-N'-hydroxybenzenecarboximidamide
CID 114673544

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide (CID 114673540) is 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is Cc1nn(C)c(Oc2cc(Br)ccc2F)c1/C(N)=N/O.
What is the InChIKey of 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is AFRHIHJPAJWEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O2/c1-6-10(11(15)17-19)12(18(2)16-6)20-9-5-7(13)3-4-8(9)14/h3-5,19H,1-2H3,(H2,15,17).
What are the key properties of 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide?
5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 343.16 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 114673540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).