1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine

C13H15BrFN3O — CID 114674233

IUPAC1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(C)c1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3O/c1-8-10(7-16-2)13(18(3)17-8)19-12-6-9(14)4-5-11(12)15/h4-6,16H,7H2,1-3H3
InChIKeyASYHTOYNIWXUNM-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.14
Rot. Bonds4

About 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine

1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine (PubChem CID 114674233) has the molecular formula C13H15BrFN3O and a molecular weight of 328.19 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
PubChem CID114674233
Molecular FormulaC13H15BrFN3O
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(C)c1Oc1cc(Br)ccc1F
InChIInChI=1S/C13H15BrFN3O/c1-8-10(7-16-2)13(18(3)17-8)19-12-6-9(14)4-5-11(12)15/h4-6,16H,7H2,1-3H3
InChIKeyASYHTOYNIWXUNM-UHFFFAOYSA-N
XLogP3.14
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65201509
1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63036962
1-[5-(3-bromo-5-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 81332320
N-[[5-(2-fluoro-5-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 64855617
1-[5-(2-chloro-4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 54880706
5-(5-bromo-2-fluorophenoxy)-N'-hydroxy-1,3-dimethylpyrazole-4-carboximidamide
CID 114673540
[5-(2,5-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 63269563
N-[[5-(4-bromo-2-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 63216713
5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 114673652
1-[5-(2,6-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43282617
N-[[5-(4-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 43283559
1-[2-(5-bromo-2-fluorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 114674362

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine (CID 114674233) is 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine is CNCc1c(C)nn(C)c1Oc1cc(Br)ccc1F.
What is the InChIKey of 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
The InChIKey is ASYHTOYNIWXUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3O/c1-8-10(7-16-2)13(18(3)17-8)19-12-6-9(14)4-5-11(12)15/h4-6,16H,7H2,1-3H3.
What are the key properties of 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine?
1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine has a molecular weight of 328.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 114674233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).