1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

C13H17N3O — CID 11310797

IUPAC1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2ccccc2N)=N1
InChIInChI=1S/C13H17N3O/c1-2-5-13(17)16-9-8-12(15-16)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyXKBMTDGBYSAALZ-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.01
Rot. Bonds3

About 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one

1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (PubChem CID 11310797) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
PubChem CID11310797
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2ccccc2N)=N1
InChIInChI=1S/C13H17N3O/c1-2-5-13(17)16-9-8-12(15-16)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9,14H2,1H3
InChIKeyXKBMTDGBYSAALZ-UHFFFAOYSA-N
XLogP2.01
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The IUPAC name of 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one (CID 11310797) is 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is CCCC(=O)N1CCC(c2ccccc2N)=N1.
What is the InChIKey of 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
The InChIKey is XKBMTDGBYSAALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-2-5-13(17)16-9-8-12(15-16)10-6-3-4-7-11(10)14/h3-4,6-7H,2,5,8-9,14H2,1H3.
What are the key properties of 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one?
1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-aminophenyl)-3,4-dihydropyrazol-2-yl]butan-1-one is sourced from PubChem (CID 11310797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).