2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

C11H11FN2O — CID 66020494

IUPAC2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H11FN2O/c1-8-5-11(15)14(13-8)7-9-3-2-4-10(12)6-9/h2-6,13H,7H2,1H3
InChIKeyJODJFJWOIILPQB-UHFFFAOYSA-N
MW206.22 g/mol
LogP1.67
Rot. Bonds2

About 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one

2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 66020494) has the molecular formula C11H11FN2O and a molecular weight of 206.22 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
PubChem CID66020494
Molecular FormulaC11H11FN2O
Molecular Weight206.22 g/mol
Exact Mass206.09
IUPAC Name2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1cc(=O)n(Cc2cccc(F)c2)[nH]1
InChIInChI=1S/C11H11FN2O/c1-8-5-11(15)14(13-8)7-9-3-2-4-10(12)6-9/h2-6,13H,7H2,1H3
InChIKeyJODJFJWOIILPQB-UHFFFAOYSA-N
XLogP1.67
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one (CID 66020494) is 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is Cc1cc(=O)n(Cc2cccc(F)c2)[nH]1.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is JODJFJWOIILPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O/c1-8-5-11(15)14(13-8)7-9-3-2-4-10(12)6-9/h2-6,13H,7H2,1H3.
What are the key properties of 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one?
2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 206.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66020494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).