2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone

C14H17N3O — CID 114197875

IUPAC2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1nccc1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H17N3O/c1-10(2)17-13(7-8-16-17)14(18)9-11-3-5-12(15)6-4-11/h3-8,10H,9,15H2,1-2H3
InChIKeyUAUCKECIQIQSKW-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.47
Rot. Bonds4

About 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone

2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone (PubChem CID 114197875) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
PubChem CID114197875
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
SMILESCC(C)n1nccc1C(=O)Cc1ccc(N)cc1
InChIInChI=1S/C14H17N3O/c1-10(2)17-13(7-8-16-17)14(18)9-11-3-5-12(15)6-4-11/h3-8,10H,9,15H2,1-2H3
InChIKeyUAUCKECIQIQSKW-UHFFFAOYSA-N
XLogP2.47
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.47
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'}

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Related Compounds

2-(4-aminophenyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)ethanone
CID 114668152
2-(2-bromophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197530
2-propan-2-ylpyrazole-3-carboxylate
CID 7276397
2-cycloheptyl-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197919
3-(4-aminophenyl)-1-(2-methylpyrazol-3-yl)propan-1-one
CID 116605383
2-(4-aminophenyl)-1-pyridin-4-ylethanone
CID 154541759
(3-amino-2-methylphenyl)-(2-propan-2-ylpyrazol-3-yl)methanone
CID 114197906
2-(1,4-dimethylpiperazin-2-yl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone
CID 114197551
2-[4-(difluoromethoxy)phenyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30183967
2-(3,4-dichlorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 47097280
2-bromo-1-[2-[(1R)-1-phenylethyl]pyrazol-3-yl]ethanone
CID 164851447
2-(4-aminophenyl)-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 63304660

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone (CID 114197875) is 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone is CC(C)n1nccc1C(=O)Cc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone?
The InChIKey is UAUCKECIQIQSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-10(2)17-13(7-8-16-17)14(18)9-11-3-5-12(15)6-4-11/h3-8,10H,9,15H2,1-2H3.
What are the key properties of 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone?
2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone has a molecular weight of 243.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-1-(2-propan-2-ylpyrazol-3-yl)ethanone is sourced from PubChem (CID 114197875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).