5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one

C12H13ClN2O — CID 10752332

IUPAC5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(CCCCl)=NN1c1ccccc1
InChIInChI=1S/C12H13ClN2O/c13-8-4-5-10-9-12(16)15(14-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyZLNSNLXVUUJQHJ-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.80
Rot. Bonds4

About 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one

5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one (PubChem CID 10752332) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one
PubChem CID10752332
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one
SMILESO=C1CC(CCCCl)=NN1c1ccccc1
InChIInChI=1S/C12H13ClN2O/c13-8-4-5-10-9-12(16)15(14-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyZLNSNLXVUUJQHJ-UHFFFAOYSA-N
XLogP2.80
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one?
The IUPAC name of 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one (CID 10752332) is 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one?
The canonical SMILES for 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one is O=C1CC(CCCCl)=NN1c1ccccc1.
What is the InChIKey of 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one?
The InChIKey is ZLNSNLXVUUJQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-8-4-5-10-9-12(16)15(14-10)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one?
5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-2-phenyl-4H-pyrazol-3-one is sourced from PubChem (CID 10752332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).