4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one

C11H13N3O2 — CID 83888721

IUPAC4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1cccc(-n2[nH]cc(CN)c2=O)c1
InChIInChI=1S/C11H13N3O2/c1-16-10-4-2-3-9(5-10)14-11(15)8(6-12)7-13-14/h2-5,7,13H,6,12H2,1H3
InChIKeyVCPJYJWQZPKAHY-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.63
Rot. Bonds3

About 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one

4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one (PubChem CID 83888721) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one
PubChem CID83888721
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one
SMILESCOc1cccc(-n2[nH]cc(CN)c2=O)c1
InChIInChI=1S/C11H13N3O2/c1-16-10-4-2-3-9(5-10)14-11(15)8(6-12)7-13-14/h2-5,7,13H,6,12H2,1H3
InChIKeyVCPJYJWQZPKAHY-UHFFFAOYSA-N
XLogP0.63
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-6-(3-methoxyphenyl)-1-methylpyridin-2-one
CID 82189410
5-ethyl-2-(3-methoxyphenyl)-4-methyl-1H-pyrazol-3-one
CID 114798023
2-(3-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 54414073
1-(3-methoxyphenyl)-5-oxo-2H-triazole-4-carboxylic acid
CID 23008892
ethane;2-(3-methoxyphenyl)-3-methyl-1H-pyrazol-5-one
CID 143937149
[5-bromo-1-(3-methoxyphenyl)pyrazol-4-yl]methanamine
CID 115051851
2-[3-(aminomethyl)-2-oxo-1-pyridinyl]-N-(3-methoxyphenyl)acetamide
CID 107017585
5-ethyl-2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-4-carboxylic acid
CID 117123980
3-(aminomethyl)-6-(3-methoxyphenyl)-1-pentylpyridin-2-one
CID 82518457
5-(methoxymethyl)-2-(3-methoxyphenyl)-1H-pyrazole-3-thione
CID 114798733
2-(3-methoxyphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
CID 66920137
3-[3-hydroxy-2-(3-methoxyphenyl)-5-oxo-1H-pyrazol-4-yl]propanoic acid
CID 117123164

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one (CID 83888721) is 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one is COc1cccc(-n2[nH]cc(CN)c2=O)c1.
What is the InChIKey of 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one?
The InChIKey is VCPJYJWQZPKAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-16-10-4-2-3-9(5-10)14-11(15)8(6-12)7-13-14/h2-5,7,13H,6,12H2,1H3.
What are the key properties of 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one?
4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one has a molecular weight of 219.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(3-methoxyphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83888721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).