1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

C13H15N3O — CID 104529170

IUPAC1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C)cc2C)cc1N
InChIInChI=1S/C13H15N3O/c1-8-6-9(2)16(15-8)11-4-5-12(10(3)17)13(14)7-11/h4-7H,14H2,1-3H3
InChIKeyDLAVYKISRXZYAS-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.27
Rot. Bonds2

About 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone

1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (PubChem CID 104529170) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
PubChem CID104529170
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-n2nc(C)cc2C)cc1N
InChIInChI=1S/C13H15N3O/c1-8-6-9(2)16(15-8)11-4-5-12(10(3)17)13(14)7-11/h4-7H,14H2,1-3H3
InChIKeyDLAVYKISRXZYAS-UHFFFAOYSA-N
XLogP2.27
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-amino-4-(3,4,5-trimethylpyrazol-1-yl)phenyl]ethanone
CID 104529178
2-chloro-5-(3,5-dimethylpyrazol-1-yl)aniline
CID 82512795
methyl 4-(3,5-dimethylpyrazol-1-yl)-2-sulfamoylbenzoate
CID 14837214
4-(3,5-dimethylpyrazol-1-yl)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277289
ethyl 2-chloro-5-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50884704
2-amino-1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone
CID 83823762
5-(3,5-dimethylpyrazol-1-yl)-2-methoxybenzoic acid
CID 82513661
prop-2-enyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 50887443
2-amino-4-(3,5-dimethyl-1,2,4-triazol-1-yl)benzoic acid
CID 104500912
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
1-[2-amino-4-(4,5,6,7-tetrahydrobenzimidazol-1-yl)phenyl]ethanone
CID 104529198
[4-(3,5-dimethylpyrazol-1-yl)phenyl] sulfamate
CID 22086549

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone (CID 104529170) is 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is CC(=O)c1ccc(-n2nc(C)cc2C)cc1N.
What is the InChIKey of 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
The InChIKey is DLAVYKISRXZYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-8-6-9(2)16(15-8)11-4-5-12(10(3)17)13(14)7-11/h4-7H,14H2,1-3H3.
What are the key properties of 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone?
1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone has a molecular weight of 229.28 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(3,5-dimethylpyrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 104529170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).