5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one

C12H15N3O — CID 83887554

IUPAC5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C12H15N3O/c1-9-4-3-5-11(6-9)15-12(16)7-10(14-15)8-13-2/h3-7,13-14H,8H2,1-2H3
InChIKeyBLTHNXDOBXSWEZ-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.19
Rot. Bonds3

About 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one

5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one (PubChem CID 83887554) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
PubChem CID83887554
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one
SMILESCNCc1cc(=O)n(-c2cccc(C)c2)[nH]1
InChIInChI=1S/C12H15N3O/c1-9-4-3-5-11(6-9)15-12(16)7-10(14-15)8-13-2/h3-7,13-14H,8H2,1-2H3
InChIKeyBLTHNXDOBXSWEZ-UHFFFAOYSA-N
XLogP1.19
TPSA49.82 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 ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one (CID 83887554) is 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one is CNCc1cc(=O)n(-c2cccc(C)c2)[nH]1.
What is the InChIKey of 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is BLTHNXDOBXSWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-9-4-3-5-11(6-9)15-12(16)7-10(14-15)8-13-2/h3-7,13-14H,8H2,1-2H3.
What are the key properties of 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one?
5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 83887554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).