2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one

C11H11ClN2O — CID 139771879

IUPAC2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(CCl)cc2)C(=O)C1
InChIInChI=1S/C11H11ClN2O/c1-8-6-11(15)14(13-8)10-4-2-9(7-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyPNPDVYBIPVBNSS-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.54
Rot. Bonds2

About 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one

2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 139771879) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
PubChem CID139771879
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(CCl)cc2)C(=O)C1
InChIInChI=1S/C11H11ClN2O/c1-8-6-11(15)14(13-8)10-4-2-9(7-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyPNPDVYBIPVBNSS-UHFFFAOYSA-N
XLogP2.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.54
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 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one (CID 139771879) is 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(CCl)cc2)C(=O)C1.
What is the InChIKey of 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is PNPDVYBIPVBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-8-6-11(15)14(13-8)10-4-2-9(7-12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one?
2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 222.68 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)phenyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 139771879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).