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

C14H17N3O — CID 116605460

IUPAC4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CC(=O)CCc2ccc(N)cc2)n1
InChIInChI=1S/C14H17N3O/c1-17-9-8-13(16-17)10-14(18)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,8-9H,4,7,10,15H2,1H3
InChIKeyOEHJUBIAGOZOGP-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.75
Rot. Bonds5

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

4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one (PubChem CID 116605460) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
PubChem CID116605460
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
SMILESCn1ccc(CC(=O)CCc2ccc(N)cc2)n1
InChIInChI=1S/C14H17N3O/c1-17-9-8-13(16-17)10-14(18)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,8-9H,4,7,10,15H2,1H3
InChIKeyOEHJUBIAGOZOGP-UHFFFAOYSA-N
XLogP1.75
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.75
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

1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
CID 116577667
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870110
1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
CID 82413753
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
4-amino-1-(1-methylpyrazol-3-yl)hexan-2-one
CID 116609043
1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-aminophenyl)-3-(1-butan-2-ylpyrazol-3-yl)propan-2-one
CID 116549421
3-ethyl-1-(1-methylpyrazol-3-yl)pentan-2-one
CID 115793089
4-(4-aminophenyl)-1-bromobutan-2-one
CID 89231280
methyl 2-(1-methylpyrazol-3-yl)acetate
CID 13269736
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
1-(3-chlorophenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870331

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one?
The IUPAC name of 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one (CID 116605460) is 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one.
What is the SMILES notation for 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one?
The canonical SMILES for 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one is Cn1ccc(CC(=O)CCc2ccc(N)cc2)n1.
What is the InChIKey of 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one?
The InChIKey is OEHJUBIAGOZOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17-9-8-13(16-17)10-14(18)7-4-11-2-5-12(15)6-3-11/h2-3,5-6,8-9H,4,7,10,15H2,1H3.
What are the key properties of 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one?
4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one has a molecular weight of 243.31 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one is sourced from PubChem (CID 116605460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).