3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one

C13H15N3O — CID 116605383

IUPAC3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C13H15N3O/c1-16-12(8-9-15-16)13(17)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,8-9H,4,7,14H2,1H3
InChIKeyQEJMCVHZVHGERG-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.82
Rot. Bonds4

About 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one

3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 116605383) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID116605383
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1C(=O)CCc1ccc(N)cc1
InChIInChI=1S/C13H15N3O/c1-16-12(8-9-15-16)13(17)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,8-9H,4,7,14H2,1H3
InChIKeyQEJMCVHZVHGERG-UHFFFAOYSA-N
XLogP1.82
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one 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

4-(2-methylpyrazol-3-yl)-4-oxobutanoic acid
CID 82407999
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
3-(dimethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 115345752
1-(2-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one
CID 105084216
1-(2-methylpyrazol-3-yl)dodecan-1-one
CID 114972635
6-amino-4,4-dimethyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116574723
N-(4-aminophenyl)-2-methylpyrazole-3-carboxamide
CID 62918919
3-(diethylamino)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 79078086
3-(4-aminophenyl)-1-(1-propylimidazol-2-yl)propan-1-one
CID 116605540
2-(4-aminophenyl)-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63304660
4-(2-aminoethyl)-5-methyl-1-(2-methylpyrazol-3-yl)hexan-1-one
CID 116577831
3-(2-methylpyrazol-3-yl)-3-oxopropanenitrile
CID 82417604

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one (CID 116605383) is 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1C(=O)CCc1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is QEJMCVHZVHGERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-12(8-9-15-16)13(17)7-4-10-2-5-11(14)6-3-10/h2-3,5-6,8-9H,4,7,14H2,1H3.
What are the key properties of 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one?
3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 229.28 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 116605383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).