1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone

C19H19ClN2O3 — CID 2955383

IUPAC1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCC1=NN(C(=O)COc2ccccc2C)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O3/c1-13-5-3-4-6-17(13)25-12-18(23)22-19(24,11-14(2)21-22)15-7-9-16(20)10-8-15/h3-10,24H,11-12H2,1-2H3
InChIKeyJHRIDJLESBMVJE-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.48
Rot. Bonds4

About 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone

1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 2955383) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID2955383
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
SMILESCC1=NN(C(=O)COc2ccccc2C)C(O)(c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H19ClN2O3/c1-13-5-3-4-6-17(13)25-12-18(23)22-19(24,11-14(2)21-22)15-7-9-16(20)10-8-15/h3-10,24H,11-12H2,1-2H3
InChIKeyJHRIDJLESBMVJE-UHFFFAOYSA-N
XLogP3.48
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone (CID 2955383) is 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is CC1=NN(C(=O)COc2ccccc2C)C(O)(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is JHRIDJLESBMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-5-3-4-6-17(13)25-12-18(23)22-19(24,11-14(2)21-22)15-7-9-16(20)10-8-15/h3-10,24H,11-12H2,1-2H3.
What are the key properties of 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone?
1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 358.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 2955383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).