4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one

C12H15N3O — CID 83887670

IUPAC4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
SMILESCc1ccc(-n2cc(CCN)c(=O)[nH]2)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-11(5-3-9)15-8-10(6-7-13)12(16)14-15/h2-5,8H,6-7,13H2,1H3,(H,14,16)
InChIKeyWZRHVPFLUAOMKR-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.98
Rot. Bonds3

About 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one

4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one (PubChem CID 83887670) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
PubChem CID83887670
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
SMILESCc1ccc(-n2cc(CCN)c(=O)[nH]2)cc1
InChIInChI=1S/C12H15N3O/c1-9-2-4-11(5-3-9)15-8-10(6-7-13)12(16)14-15/h2-5,8H,6-7,13H2,1H3,(H,14,16)
InChIKeyWZRHVPFLUAOMKR-UHFFFAOYSA-N
XLogP0.98
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one
CID 83889889
formaldehyde;2-(4-methylphenyl)ethanamine
CID 142897602
3-hydroxy-4-(2-hydroxyethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 117123176
methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
5-(aminomethyl)-1-(4-methylphenyl)pyrimidin-4-one
CID 115114513
3-(2-aminoethyl)-1,7-dimethylquinolin-2-one
CID 115029633
2-(2-aminoethyl)-5-methylphenol
CID 55254754
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
2-[1-(4-methylphenyl)pyrrol-2-yl]ethanamine
CID 82282287
2-[2-methyl-1-[(4-methylphenyl)methyl]imidazol-4-yl]ethanamine
CID 82288540
2-(4-ethylphenyl)-5-oxo-1H-pyrazole-4-carboxylic acid
CID 84818326
2-[1-methyl-2-(4-methylphenyl)imidazol-4-yl]ethanamine
CID 82284703

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one?
The IUPAC name of 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one (CID 83887670) is 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one is Cc1ccc(-n2cc(CCN)c(=O)[nH]2)cc1.
What is the InChIKey of 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one?
The InChIKey is WZRHVPFLUAOMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-2-4-11(5-3-9)15-8-10(6-7-13)12(16)14-15/h2-5,8H,6-7,13H2,1H3,(H,14,16).
What are the key properties of 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one?
4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one has a molecular weight of 217.27 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 83887670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).