2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one

C12H11ClN2O2 — CID 18433924

IUPAC2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one
SMILESO=C(C(Cl)Cc1ccccc1)n1ccc(=O)[nH]1
InChIInChI=1S/C12H11ClN2O2/c13-10(8-9-4-2-1-3-5-9)12(17)15-7-6-11(16)14-15/h1-7,10H,8H2,(H,14,16)
InChIKeyIGHDCRTZFJJEFU-UHFFFAOYSA-N
MW250.69 g/mol
LogP1.67
Rot. Bonds3

About 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one

2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one (PubChem CID 18433924) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one
PubChem CID18433924
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one
SMILESO=C(C(Cl)Cc1ccccc1)n1ccc(=O)[nH]1
InChIInChI=1S/C12H11ClN2O2/c13-10(8-9-4-2-1-3-5-9)12(17)15-7-6-11(16)14-15/h1-7,10H,8H2,(H,14,16)
InChIKeyIGHDCRTZFJJEFU-UHFFFAOYSA-N
XLogP1.67
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one?
The IUPAC name of 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one (CID 18433924) is 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one is O=C(C(Cl)Cc1ccccc1)n1ccc(=O)[nH]1.
What is the InChIKey of 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one?
The InChIKey is IGHDCRTZFJJEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c13-10(8-9-4-2-1-3-5-9)12(17)15-7-6-11(16)14-15/h1-7,10H,8H2,(H,14,16).
What are the key properties of 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one?
2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one has a molecular weight of 250.69 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-phenylpropanoyl)-1H-pyrazol-5-one is sourced from PubChem (CID 18433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).