[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine

C13H16BrN3O2 — CID 104706400

IUPAC[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(Oc2c(CN)c(C)nn2C)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-8-10(7-15)13(17(2)16-8)19-12-5-4-9(18-3)6-11(12)14/h4-6H,7,15H2,1-3H3
InChIKeyROMDLORMBAKTFT-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.75
Rot. Bonds4

About [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine

[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine (PubChem CID 104706400) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
PubChem CID104706400
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCOc1ccc(Oc2c(CN)c(C)nn2C)c(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-8-10(7-15)13(17(2)16-8)19-12-5-4-9(18-3)6-11(12)14/h4-6H,7,15H2,1-3H3
InChIKeyROMDLORMBAKTFT-UHFFFAOYSA-N
XLogP2.75
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazole-4-carboximidamide
CID 104707795
[5-[(4-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966353
[2-(2-bromo-4-methoxyphenoxy)-4,6-dimethyl-3-pyridinyl]methanamine
CID 104706382
[5-[(3-methoxyphenyl)methoxy]-1,3-dimethylpyrazol-4-yl]methanamine
CID 28965499
[2-bromo-6-(2-bromo-4-methoxyphenoxy)phenyl]methanamine
CID 114880011
[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 28966246
[1-(2,5-dimethoxyphenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760277
[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine
CID 107663593
[4-(2-bromo-4-methoxyphenoxy)-2-methylphenyl]methanamine
CID 104706389
[2-(2-bromo-4-methoxyphenoxy)-6-methyl-3-pyridinyl]methanamine
CID 104706374
[6-(2-bromo-4-methoxyphenoxy)-2-pyridinyl]methanamine
CID 113443515
[6-(2-bromo-4-methoxyphenoxy)pyridazin-3-yl]methanamine
CID 104708330

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine (CID 104706400) is [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine is COc1ccc(Oc2c(CN)c(C)nn2C)c(Br)c1.
What is the InChIKey of [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine?
The InChIKey is ROMDLORMBAKTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-8-10(7-15)13(17(2)16-8)19-12-5-4-9(18-3)6-11(12)14/h4-6H,7,15H2,1-3H3.
What are the key properties of [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine?
[5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine has a molecular weight of 326.19 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromo-4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 104706400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).