5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one

C12H13N3O3 — CID 112536453

IUPAC5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one
SMILESCOc1ccccc1C(=O)n1[nH]c(CN)cc1=O
InChIInChI=1S/C12H13N3O3/c1-18-10-5-3-2-4-9(10)12(17)15-11(16)6-8(7-13)14-15/h2-6,14H,7,13H2,1H3
InChIKeyONPANYQYEZIYLO-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.33
Rot. Bonds3

About 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one

5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one (PubChem CID 112536453) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one
PubChem CID112536453
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one
SMILESCOc1ccccc1C(=O)n1[nH]c(CN)cc1=O
InChIInChI=1S/C12H13N3O3/c1-18-10-5-3-2-4-9(10)12(17)15-11(16)6-8(7-13)14-15/h2-6,14H,7,13H2,1H3
InChIKeyONPANYQYEZIYLO-UHFFFAOYSA-N
XLogP0.33
TPSA90.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 15664665
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CID 24051
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CID 11816076
[2-acetyl-3-(2-methoxybenzoyl)-1,2-dihydroimidazol-5-yl]methyl 2-methoxybenzoate
CID 140602615
N-[4-[(2-aminoacetyl)amino]-2-methoxyphenyl]-2-methoxybenzamide
CID 39184598
2-amino-1-[1-(2-methoxybenzoyl)indazol-3-yl]ethanone
CID 141242796
N-(1-aminobutan-2-yl)-2-methoxybenzamide
CID 63753352
ethane;methyl 2-methoxybenzoate
CID 178037044
2-(aminomethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 110451906
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 28706937
[4-(1-amino-2-methylpropan-2-yl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 63340998
2-methoxy-N-(2-methoxyethoxy)benzamide
CID 79676030

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one (CID 112536453) is 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one is COc1ccccc1C(=O)n1[nH]c(CN)cc1=O.
What is the InChIKey of 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one?
The InChIKey is ONPANYQYEZIYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-10-5-3-2-4-9(10)12(17)15-11(16)6-8(7-13)14-15/h2-6,14H,7,13H2,1H3.
What are the key properties of 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one?
5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one has a molecular weight of 247.25 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(2-methoxybenzoyl)-1H-pyrazol-3-one is sourced from PubChem (CID 112536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).