4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one

C11H9ClN2O — CID 70492951

IUPAC4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one
SMILESCC1=C(c2c(C)cccc2Cl)C(=O)N=N1
InChIInChI=1S/C11H9ClN2O/c1-6-4-3-5-8(12)9(6)10-7(2)13-14-11(10)15/h3-5H,1-2H3
InChIKeyFFTYBDYJNUJMCX-UHFFFAOYSA-N
MW220.66 g/mol
LogP3.37
Rot. Bonds1

About 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one

4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one (PubChem CID 70492951) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one
PubChem CID70492951
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC Name4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one
SMILESCC1=C(c2c(C)cccc2Cl)C(=O)N=N1
InChIInChI=1S/C11H9ClN2O/c1-6-4-3-5-8(12)9(6)10-7(2)13-14-11(10)15/h3-5H,1-2H3
InChIKeyFFTYBDYJNUJMCX-UHFFFAOYSA-N
XLogP3.37
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one (CID 70492951) is 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one is CC1=C(c2c(C)cccc2Cl)C(=O)N=N1.
What is the InChIKey of 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one?
The InChIKey is FFTYBDYJNUJMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-6-4-3-5-8(12)9(6)10-7(2)13-14-11(10)15/h3-5H,1-2H3.
What are the key properties of 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one?
4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one has a molecular weight of 220.66 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-methylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 70492951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).