5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide

C12H12Br2N4O — CID 64719322

IUPAC5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2N4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyRLKDXKOGRAXIDA-UHFFFAOYSA-N
MW388.06 g/mol
LogP3.33
Rot. Bonds3

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

5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 64719322) has the molecular formula C12H12Br2N4O and a molecular weight of 388.06 g/mol. Its IUPAC name is 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID64719322
Molecular FormulaC12H12Br2N4O
Molecular Weight388.06 g/mol
Exact Mass385.94
IUPAC Name5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2N4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16)
InChIKeyRLKDXKOGRAXIDA-UHFFFAOYSA-N
XLogP3.33
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.06
LogP ≤ 53.33
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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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 64719322) is 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1Oc1ccc(Br)cc1Br.
What is the InChIKey of 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is RLKDXKOGRAXIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2N4O/c1-6-10(11(15)16)12(18(2)17-6)19-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16).
What are the key properties of 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 388.06 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dibromophenoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 64719322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).