4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one

C11H11N3O — CID 163548372

IUPAC4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)N=N1
InChIInChI=1S/C11H11N3O/c1-7-10(11(15)14-13-7)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3
InChIKeyFGYXZSWXNYJBSD-UHFFFAOYSA-N
MW201.23 g/mol
LogP2.08
Rot. Bonds2

About 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one

4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one (PubChem CID 163548372) has the molecular formula C11H11N3O and a molecular weight of 201.23 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one
PubChem CID163548372
Molecular FormulaC11H11N3O
Molecular Weight201.23 g/mol
Exact Mass201.09
IUPAC Name4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)N=N1
InChIInChI=1S/C11H11N3O/c1-7-10(11(15)14-13-7)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3
InChIKeyFGYXZSWXNYJBSD-UHFFFAOYSA-N
XLogP2.08
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
2-[(4-aminophenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
CID 67057841
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
4-[(4-aminophenyl)methyl]aniline;hydrazine
CID 70467747
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
CID 157414016
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-(4-aminophenyl)aniline;4-[(4-aminophenyl)methyl]aniline
CID 22262965
4-[(4-methylcyclopenta-1,3-dien-1-yl)methyl]aniline
CID 20624800
4-[(6,7-dimethylquinolin-4-yl)methyl]aniline
CID 142137055

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one?
The IUPAC name of 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one (CID 163548372) is 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one?
The canonical SMILES for 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one is CC1=C(Cc2ccc(N)cc2)C(=O)N=N1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one?
The InChIKey is FGYXZSWXNYJBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O/c1-7-10(11(15)14-13-7)6-8-2-4-9(12)5-3-8/h2-5H,6,12H2,1H3.
What are the key properties of 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one?
4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one has a molecular weight of 201.23 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one is sourced from PubChem (CID 163548372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).