[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine

C13H16BrN3O2 — CID 84606646

IUPAC[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCOc1cc(-c2n[nH]c(CN)c2Br)c(OC)cc1C
InChIInChI=1S/C13H16BrN3O2/c1-7-4-11(19-3)8(5-10(7)18-2)13-12(14)9(6-15)16-17-13/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyWODBYYTWWWVQIS-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.62
Rot. Bonds4

About [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine

[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine (PubChem CID 84606646) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound Name[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine
PubChem CID84606646
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCOc1cc(-c2n[nH]c(CN)c2Br)c(OC)cc1C
InChIInChI=1S/C13H16BrN3O2/c1-7-4-11(19-3)8(5-10(7)18-2)13-12(14)9(6-15)16-17-13/h4-5H,6,15H2,1-3H3,(H,16,17)
InChIKeyWODBYYTWWWVQIS-UHFFFAOYSA-N
XLogP2.62
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-bromo-3-(2-methoxy-4,5-dimethylphenyl)-1H-pyrazol-5-yl]acetic acid
CID 84611874
3-(2,5-dimethoxy-4-methylphenyl)-5-methyl-1H-pyrazol-4-amine
CID 82479888
[4-bromo-3-(4-methoxy-3-propan-2-ylphenyl)-1H-pyrazol-5-yl]methanamine
CID 84605964
4-bromo-3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858182
[3-(2-methoxy-5-methylphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 82474858
2-[3-(4-methoxy-2,5-dimethylphenyl)-1H-pyrazol-5-yl]ethanamine
CID 82479088
3-(2-methoxy-4,5-dimethylphenyl)-N,5-dimethyl-1H-pyrazol-4-amine
CID 116826932
2-[4-bromo-3-(5-tert-butyl-2-methylphenyl)-1H-pyrazol-5-yl]ethanamine
CID 84610792
[5-(2,5-dimethoxy-4-methylphenyl)-2-methyl-1,2,4-triazol-3-yl]methanamine
CID 82485568
[3-(4-methoxy-2,5-dimethylphenyl)pyrazin-2-yl]methanamine
CID 82478065
6-(2,5-dimethoxy-4-methylphenyl)pyridazin-3-amine
CID 82478943
[4-bromo-3-(5-bromothiophen-2-yl)-1H-pyrazol-5-yl]methanamine
CID 84611015

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine (CID 84606646) is [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine is COc1cc(-c2n[nH]c(CN)c2Br)c(OC)cc1C.
What is the InChIKey of [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is WODBYYTWWWVQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-7-4-11(19-3)8(5-10(7)18-2)13-12(14)9(6-15)16-17-13/h4-5H,6,15H2,1-3H3,(H,16,17).
What are the key properties of [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine?
[4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine has a molecular weight of 326.19 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-3-(2,5-dimethoxy-4-methylphenyl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 84606646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).