1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone

C11H8Cl3N3O — CID 24832563

IUPAC1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone
SMILESNc1[nH]ncc1-c1ccc(C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H8Cl3N3O/c12-11(13,14)9(18)7-3-1-6(2-4-7)8-5-16-17-10(8)15/h1-5H,(H3,15,16,17)
InChIKeyVAUSVBBRQNHDGG-UHFFFAOYSA-N
MW304.56 g/mol
LogP3.21
Rot. Bonds2

About 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone

1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone (PubChem CID 24832563) has the molecular formula C11H8Cl3N3O and a molecular weight of 304.56 g/mol. Its IUPAC name is 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone
PubChem CID24832563
Molecular FormulaC11H8Cl3N3O
Molecular Weight304.56 g/mol
Exact Mass302.97
IUPAC Name1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone
SMILESNc1[nH]ncc1-c1ccc(C(=O)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C11H8Cl3N3O/c12-11(13,14)9(18)7-3-1-6(2-4-7)8-5-16-17-10(8)15/h1-5H,(H3,15,16,17)
InChIKeyVAUSVBBRQNHDGG-UHFFFAOYSA-N
XLogP3.21
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone?
The IUPAC name of 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone (CID 24832563) is 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone.
What is the SMILES notation for 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone?
The canonical SMILES for 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone is Nc1[nH]ncc1-c1ccc(C(=O)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone?
The InChIKey is VAUSVBBRQNHDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3N3O/c12-11(13,14)9(18)7-3-1-6(2-4-7)8-5-16-17-10(8)15/h1-5H,(H3,15,16,17).
What are the key properties of 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone?
1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone has a molecular weight of 304.56 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-1H-pyrazol-4-yl)phenyl]-2,2,2-trichloroethanone is sourced from PubChem (CID 24832563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).