2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one

C10H9FN2O2 — CID 115068749

IUPAC2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1-c1ccc(F)cc1
InChIInChI=1S/C10H9FN2O2/c11-8-1-3-9(4-2-8)13-10(15)7(6-14)5-12-13/h1-5,12,14H,6H2
InChIKeyMTIMJPVBWGDDSZ-UHFFFAOYSA-N
MW208.19 g/mol
LogP0.80
Rot. Bonds2

About 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one (PubChem CID 115068749) has the molecular formula C10H9FN2O2 and a molecular weight of 208.19 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
PubChem CID115068749
Molecular FormulaC10H9FN2O2
Molecular Weight208.19 g/mol
Exact Mass208.06
IUPAC Name2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one
SMILESO=c1c(CO)c[nH]n1-c1ccc(F)cc1
InChIInChI=1S/C10H9FN2O2/c11-8-1-3-9(4-2-8)13-10(15)7(6-14)5-12-13/h1-5,12,14H,6H2
InChIKeyMTIMJPVBWGDDSZ-UHFFFAOYSA-N
XLogP0.80
TPSA58.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.19
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
4-(aminomethyl)-2-(4-hydroxyphenyl)-1H-pyrazol-3-one
CID 83882340
4-(2-aminoethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068762
2-[2-(2,4-difluorophenyl)-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 125454463
[4-[2-(4-fluorophenyl)-3,4-dioxo-1H-pyridazin-5-yl]phenyl]methanesulfinate
CID 174386323
2-phenyl-4-prop-2-enyl-1H-pyrazol-3-one
CID 91335498
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one
CID 174459368
[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]methanol
CID 115068469
5-ethyl-3-(4-fluorophenyl)-1H-pyrimidine-2,4-dione
CID 174964829
4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068928
3-[2-(3-hydroxyphenyl)-3-oxo-1H-pyrazol-4-yl]propanoic acid
CID 115068713

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one (CID 115068749) is 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one is O=c1c(CO)c[nH]n1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one?
The InChIKey is MTIMJPVBWGDDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2/c11-8-1-3-9(4-2-8)13-10(15)7(6-14)5-12-13/h1-5,12,14H,6H2.
What are the key properties of 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one has a molecular weight of 208.19 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(hydroxymethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 115068749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).