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

C12H12BrFN4O — CID 114673652

IUPAC5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyIDTDZCMGQMIZKL-UHFFFAOYSA-N
MW327.16 g/mol
LogP2.71
Rot. Bonds3

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

5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 114673652) has the molecular formula C12H12BrFN4O and a molecular weight of 327.16 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID114673652
Molecular FormulaC12H12BrFN4O
Molecular Weight327.16 g/mol
Exact Mass326.02
IUPAC Name5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1cc(Br)ccc1F
InChIInChI=1S/C12H12BrFN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyIDTDZCMGQMIZKL-UHFFFAOYSA-N
XLogP2.71
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 114673540
5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63750877
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
5-(4-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243085
1,3-dimethyl-5-(5-methyl-2-propan-2-ylphenoxy)pyrazole-4-carboximidamide
CID 63750716
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752579
5-[(3-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82823681
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114674233
5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
4-(5-bromo-2-fluorophenoxy)-2-methylbenzenecarboximidamide
CID 114673658
2-bromo-4-(5-bromo-2-fluorophenoxy)benzenecarboximidamide
CID 107279683

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 114673652) is 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1cc(Br)ccc1F.
What is the InChIKey of 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is IDTDZCMGQMIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-5-7(13)3-4-8(9)14/h3-5H,1-2H3,(H3,15,16).
What are the key properties of 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 327.16 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 114673652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).