4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one

C11H11FN2O — CID 12859034

IUPAC4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2[nH]n(C)c(=O)c2F)cc1
InChIInChI=1S/C11H11FN2O/c1-7-3-5-8(6-4-7)10-9(12)11(15)14(2)13-10/h3-6,13H,1-2H3
InChIKeySYOICXYUTGMRRL-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.83
Rot. Bonds1

About 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one

4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one (PubChem CID 12859034) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one
PubChem CID12859034
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one
SMILESCc1ccc(-c2[nH]n(C)c(=O)c2F)cc1
InChIInChI=1S/C11H11FN2O/c1-7-3-5-8(6-4-7)10-9(12)11(15)14(2)13-10/h3-6,13H,1-2H3
InChIKeySYOICXYUTGMRRL-UHFFFAOYSA-N
XLogP1.83
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The IUPAC name of 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one (CID 12859034) is 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one is Cc1ccc(-c2[nH]n(C)c(=O)c2F)cc1.
What is the InChIKey of 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
The InChIKey is SYOICXYUTGMRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O/c1-7-3-5-8(6-4-7)10-9(12)11(15)14(2)13-10/h3-6,13H,1-2H3.
What are the key properties of 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one?
4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one has a molecular weight of 206.22 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-(4-methylphenyl)-1H-pyrazol-3-one is sourced from PubChem (CID 12859034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).