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

C11H11ClN2O — CID 3293368

IUPAC2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(Cc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H11ClN2O/c1-8-6-14(13-11(8)15)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,15)
InChIKeyPCPKPWIYRFZYIM-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.19
Rot. Bonds2

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

2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one (PubChem CID 3293368) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one
PubChem CID3293368
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one
SMILESCc1cn(Cc2ccc(Cl)cc2)[nH]c1=O
InChIInChI=1S/C11H11ClN2O/c1-8-6-14(13-11(8)15)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,15)
InChIKeyPCPKPWIYRFZYIM-UHFFFAOYSA-N
XLogP2.19
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one (CID 3293368) is 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one is Cc1cn(Cc2ccc(Cl)cc2)[nH]c1=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one?
The InChIKey is PCPKPWIYRFZYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-8-6-14(13-11(8)15)7-9-2-4-10(12)5-3-9/h2-6H,7H2,1H3,(H,13,15).
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one?
2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one has a molecular weight of 222.68 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 3293368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).