3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one

C12H12FN3O2 — CID 112536467

IUPAC3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one
SMILESNCc1cc(=O)[nH]n1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c13-9-3-1-8(2-4-9)5-12(18)16-10(7-14)6-11(17)15-16/h1-4,6H,5,7,14H2,(H,15,17)
InChIKeyGHRMQUVNOSFNIL-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.66
Rot. Bonds3

About 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one

3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one (PubChem CID 112536467) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one
PubChem CID112536467
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one
SMILESNCc1cc(=O)[nH]n1C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C12H12FN3O2/c13-9-3-1-8(2-4-9)5-12(18)16-10(7-14)6-11(17)15-16/h1-4,6H,5,7,14H2,(H,15,17)
InChIKeyGHRMQUVNOSFNIL-UHFFFAOYSA-N
XLogP0.66
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
2-(4-fluorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)ethanone
CID 110721522
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 43251745
1-[(1R,5S)-8-[2-(4-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 100726274
6-amino-3-[2-(4-fluorophenyl)acetyl]-1H-benzimidazol-2-one
CID 110723961
1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110365702
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
1-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 110359111
1-(3-aminopyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 62069201
1-(2,6-diazaspiro[3.3]heptan-2-yl)-2-(4-fluorophenyl)ethanone
CID 170787296
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one?
The IUPAC name of 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one (CID 112536467) is 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one.
What is the SMILES notation for 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one?
The canonical SMILES for 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one is NCc1cc(=O)[nH]n1C(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one?
The InChIKey is GHRMQUVNOSFNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-9-3-1-8(2-4-9)5-12(18)16-10(7-14)6-11(17)15-16/h1-4,6H,5,7,14H2,(H,15,17).
What are the key properties of 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one?
3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one has a molecular weight of 249.25 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-[2-(4-fluorophenyl)acetyl]-1H-pyrazol-5-one is sourced from PubChem (CID 112536467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).