1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone

C13H16N4O — CID 104528491

IUPAC1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cnn(C)c2)cc1N
InChIInChI=1S/C13H16N4O/c1-9(18)12-4-3-11(5-13(12)14)15-6-10-7-16-17(2)8-10/h3-5,7-8,15H,6,14H2,1-2H3
InChIKeyFFOBDSMYSGDXQG-UHFFFAOYSA-N
MW244.30 g/mol
LogP1.82
Rot. Bonds4

About 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone

1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone (PubChem CID 104528491) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
PubChem CID104528491
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2cnn(C)c2)cc1N
InChIInChI=1S/C13H16N4O/c1-9(18)12-4-3-11(5-13(12)14)15-6-10-7-16-17(2)8-10/h3-5,7-8,15H,6,14H2,1-2H3
InChIKeyFFOBDSMYSGDXQG-UHFFFAOYSA-N
XLogP1.82
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-amino-4-[(4-ethylphenyl)methylamino]phenyl]ethanone
CID 106899320
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
1-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]ethanone
CID 104528246
4-N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002942
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
1-[2-amino-4-(1,2-oxazol-5-ylmethylamino)phenyl]ethanone
CID 106414616
1-[2-amino-4-(2-hydroxyethylamino)phenyl]ethanone
CID 104528257
5-[(1-methylpyrazol-4-yl)methylamino]isoindole-1,3-dione
CID 28600473
N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43725385
N,N-dimethyl-4-[(1-methylpyrazol-4-yl)methylamino]pyridine-2-carboxamide
CID 61348905

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone (CID 104528491) is 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone is CC(=O)c1ccc(NCc2cnn(C)c2)cc1N.
What is the InChIKey of 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone?
The InChIKey is FFOBDSMYSGDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-9(18)12-4-3-11(5-13(12)14)15-6-10-7-16-17(2)8-10/h3-5,7-8,15H,6,14H2,1-2H3.
What are the key properties of 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone?
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone has a molecular weight of 244.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone is sourced from PubChem (CID 104528491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).