4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one

C13H16BrN3O2 — CID 84606664

IUPAC4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(C)c(=O)c2CCN)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-17-13(18)9(5-6-15)12(16-17)8-3-4-11(19-2)10(14)7-8/h3-4,7,16H,5-6,15H2,1-2H3
InChIKeyPAEYZBXAYXLVDK-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.65
Rot. Bonds4

About 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one

4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one (PubChem CID 84606664) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
PubChem CID84606664
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one
SMILESCOc1ccc(-c2[nH]n(C)c(=O)c2CCN)cc1Br
InChIInChI=1S/C13H16BrN3O2/c1-17-13(18)9(5-6-15)12(16-17)8-3-4-11(19-2)10(14)7-8/h3-4,7,16H,5-6,15H2,1-2H3
InChIKeyPAEYZBXAYXLVDK-UHFFFAOYSA-N
XLogP1.65
TPSA73.04 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 ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-6-(3-bromo-4-methoxyphenyl)-2-methylpyridazin-3-one
CID 84605771
2-[4-(3-bromo-4-methoxyphenyl)-1,3-oxazol-5-yl]ethanamine
CID 82135072
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
3-[5-(3-bromo-4-methoxyphenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178654
3-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-amine
CID 61033459
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441
4-(3-bromo-4-methoxyphenyl)benzenesulfonamide
CID 57313510
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
[2-(3-bromo-4-methoxyphenyl)-1-methylbenzimidazol-5-yl]methanamine
CID 65040239
2-(3-bromo-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611790
4-amino-6-(3-bromo-4-methoxyphenyl)-1H-pyrimidin-2-one
CID 82094499
2-(3-bromo-4-methoxyphenyl)-3,4-dimethyl-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole
CID 141073920

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one (CID 84606664) is 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one is COc1ccc(-c2[nH]n(C)c(=O)c2CCN)cc1Br.
What is the InChIKey of 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
The InChIKey is PAEYZBXAYXLVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-17-13(18)9(5-6-15)12(16-17)8-3-4-11(19-2)10(14)7-8/h3-4,7,16H,5-6,15H2,1-2H3.
What are the key properties of 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one?
4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one has a molecular weight of 326.19 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-(3-bromo-4-methoxyphenyl)-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 84606664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).