4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

C13H17N3O — CID 79219820

IUPAC4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCC1=NN(Cc2ccc(C)cc2)C(=O)C1CN
InChIInChI=1S/C13H17N3O/c1-9-3-5-11(6-4-9)8-16-13(17)12(7-14)10(2)15-16/h3-6,12H,7-8,14H2,1-2H3
InChIKeyBBBOXWOEIAGVKR-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.29
Rot. Bonds3

About 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one

4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (PubChem CID 79219820) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
PubChem CID79219820
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one
SMILESCC1=NN(Cc2ccc(C)cc2)C(=O)C1CN
InChIInChI=1S/C13H17N3O/c1-9-3-5-11(6-4-9)8-16-13(17)12(7-14)10(2)15-16/h3-6,12H,7-8,14H2,1-2H3
InChIKeyBBBOXWOEIAGVKR-UHFFFAOYSA-N
XLogP1.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one (CID 79219820) is 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is CC1=NN(Cc2ccc(C)cc2)C(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
The InChIKey is BBBOXWOEIAGVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-3-5-11(6-4-9)8-16-13(17)12(7-14)10(2)15-16/h3-6,12H,7-8,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one?
4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one has a molecular weight of 231.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-methyl-2-[(4-methylphenyl)methyl]-4H-pyrazol-3-one is sourced from PubChem (CID 79219820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).