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

C13H15BrN4O2 — CID 104707795

IUPAC5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(OC)cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-11(12(15)16)13(18(2)17-7)20-10-5-4-8(19-3)6-9(10)14/h4-6H,1-3H3,(H3,15,16)
InChIKeySTTKLHLHQBCQQV-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.58
Rot. Bonds4

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

5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 104707795) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID104707795
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(OC)cc1Br
InChIInChI=1S/C13H15BrN4O2/c1-7-11(12(15)16)13(18(2)17-7)20-10-5-4-8(19-3)6-9(10)14/h4-6H,1-3H3,(H3,15,16)
InChIKeySTTKLHLHQBCQQV-UHFFFAOYSA-N
XLogP2.58
TPSA86.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.58
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'}

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Related Compounds

5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 64719322
5-(2-bromo-4-chlorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63750877
5-(4-ethyl-2-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 107665144
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 104706400
1,3-dimethyl-5-(5-methyl-2-propan-2-ylphenoxy)pyrazole-4-carboximidamide
CID 63750716
2-(2-bromo-4-methoxyphenoxy)-5-methylbenzenecarboximidamide
CID 107930880
5-(3-fluoro-4-nitrophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 63752579
5-(4-methoxyphenyl)sulfanyl-1,3-dimethylpyrazole-4-carboximidamide
CID 63752459
5-(4-butylphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 115492697
2-(2-bromo-4-methoxyphenoxy)pyridine-4-carboximidamide
CID 104707813
5-[(2-bromophenyl)methoxy]-1,3-dimethylpyrazole-4-carboximidamide
CID 82824514

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 104707795) is 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(OC)cc1Br.
What is the InChIKey of 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is STTKLHLHQBCQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-7-11(12(15)16)13(18(2)17-7)20-10-5-4-8(19-3)6-9(10)14/h4-6H,1-3H3,(H3,15,16).
What are the key properties of 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 339.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 104707795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).