2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one

C12H13ClN2O — CID 131881025

IUPAC2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(C)c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H13ClN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3
InChIKeyJEWLFUQDWWVXNL-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.01
Rot. Bonds2

About 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one

2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one (PubChem CID 131881025) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one
PubChem CID131881025
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(C(C)c2ccc(Cl)cc2)C(=O)C1
InChIInChI=1S/C12H13ClN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3
InChIKeyJEWLFUQDWWVXNL-UHFFFAOYSA-N
XLogP3.01
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one (CID 131881025) is 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one is CC1=NN(C(C)c2ccc(Cl)cc2)C(=O)C1.
What is the InChIKey of 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one?
The InChIKey is JEWLFUQDWWVXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-8-7-12(16)15(14-8)9(2)10-3-5-11(13)6-4-10/h3-6,9H,7H2,1-2H3.
What are the key properties of 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one?
2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one has a molecular weight of 236.70 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)ethyl]-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 131881025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).