2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one

C11H11ClN2O — CID 10013826

IUPAC2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one
SMILESO=c1ccn(Cc2ccccc2CCl)[nH]1
InChIInChI=1S/C11H11ClN2O/c12-7-9-3-1-2-4-10(9)8-14-6-5-11(15)13-14/h1-6H,7-8H2,(H,13,15)
InChIKeyOKPARZIHNOHJAZ-UHFFFAOYSA-N
MW222.68 g/mol
LogP1.96
Rot. Bonds3

About 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one

2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one (PubChem CID 10013826) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one
PubChem CID10013826
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one
SMILESO=c1ccn(Cc2ccccc2CCl)[nH]1
InChIInChI=1S/C11H11ClN2O/c12-7-9-3-1-2-4-10(9)8-14-6-5-11(15)13-14/h1-6H,7-8H2,(H,13,15)
InChIKeyOKPARZIHNOHJAZ-UHFFFAOYSA-N
XLogP1.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 12199811
CID 12199811
CID 3704386
CID 3704386
CID 90799273
CID 90799273
CID 3293368
CID 3293368
CID 171920497
CID 171920497
CID 91712218
CID 91712218
CID 3729534
CID 3729534
CID 14986164
CID 14986164
CID 14986172
CID 14986172
CID 18433924
CID 18433924
CID 18975620
CID 18975620
CID 19691991
CID 19691991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one?
The IUPAC name of 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one (CID 10013826) is 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one.
What is the SMILES notation for 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one?
The canonical SMILES for 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one is O=c1ccn(Cc2ccccc2CCl)[nH]1.
What is the InChIKey of 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one?
The InChIKey is OKPARZIHNOHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c12-7-9-3-1-2-4-10(9)8-14-6-5-11(15)13-14/h1-6H,7-8H2,(H,13,15).
What are the key properties of 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one?
2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one has a molecular weight of 222.68 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(chloromethyl)phenyl]methyl]-1H-pyrazol-5-one is sourced from PubChem (CID 10013826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).