4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one

C12H15N3O2 — CID 79219836

IUPAC4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccccc1N1N=C(C)C(CN)C1=O
InChIInChI=1S/C12H15N3O2/c1-8-9(7-13)12(16)15(14-8)10-5-3-4-6-11(10)17-2/h3-6,9H,7,13H2,1-2H3
InChIKeyUCYRDSSWEFTZNQ-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.99
Rot. Bonds3

About 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one

4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 79219836) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID79219836
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
SMILESCOc1ccccc1N1N=C(C)C(CN)C1=O
InChIInChI=1S/C12H15N3O2/c1-8-9(7-13)12(16)15(14-8)10-5-3-4-6-11(10)17-2/h3-6,9H,7,13H2,1-2H3
InChIKeyUCYRDSSWEFTZNQ-UHFFFAOYSA-N
XLogP0.99
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one (CID 79219836) is 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is COc1ccccc1N1N=C(C)C(CN)C1=O.
What is the InChIKey of 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is UCYRDSSWEFTZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-9(7-13)12(16)15(14-8)10-5-3-4-6-11(10)17-2/h3-6,9H,7,13H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one?
4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 233.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(2-methoxyphenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 79219836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).