4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one

C12H13FN2O — CID 90734279

IUPAC4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(CCc2c[nH][nH]c2=O)cc1F
InChIInChI=1S/C12H13FN2O/c1-8-2-3-9(6-11(8)13)4-5-10-7-14-15-12(10)16/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16)
InChIKeySMONXUMLYSCFHD-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.94
Rot. Bonds3

About 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one

4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one (PubChem CID 90734279) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one
PubChem CID90734279
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one
SMILESCc1ccc(CCc2c[nH][nH]c2=O)cc1F
InChIInChI=1S/C12H13FN2O/c1-8-2-3-9(6-11(8)13)4-5-10-7-14-15-12(10)16/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16)
InChIKeySMONXUMLYSCFHD-UHFFFAOYSA-N
XLogP1.94
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one (CID 90734279) is 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one is Cc1ccc(CCc2c[nH][nH]c2=O)cc1F.
What is the InChIKey of 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is SMONXUMLYSCFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-8-2-3-9(6-11(8)13)4-5-10-7-14-15-12(10)16/h2-3,6-7H,4-5H2,1H3,(H2,14,15,16).
What are the key properties of 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one?
4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 220.25 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-methylphenyl)ethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 90734279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).