4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one

C11H12FN3O — CID 83889889

IUPAC4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one
SMILESNCCc1cn(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C11H12FN3O/c12-9-1-3-10(4-2-9)15-7-8(5-6-13)11(16)14-15/h1-4,7H,5-6,13H2,(H,14,16)
InChIKeyXLGZEEMLWMQDME-UHFFFAOYSA-N
MW221.23 g/mol
LogP0.81
Rot. Bonds3

About 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one

4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one (PubChem CID 83889889) has the molecular formula C11H12FN3O and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one
PubChem CID83889889
Molecular FormulaC11H12FN3O
Molecular Weight221.23 g/mol
Exact Mass221.10
IUPAC Name4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one
SMILESNCCc1cn(-c2ccc(F)cc2)[nH]c1=O
InChIInChI=1S/C11H12FN3O/c12-9-1-3-10(4-2-9)15-7-8(5-6-13)11(16)14-15/h1-4,7H,5-6,13H2,(H,14,16)
InChIKeyXLGZEEMLWMQDME-UHFFFAOYSA-N
XLogP0.81
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 83887670
2-(4-fluorophenyl)-4-nitro-1H-pyrazol-5-one
CID 141287326
5-(2-aminoethyl)-2-(4-fluorophenyl)-4H-1,2,4-triazol-3-one
CID 136999576
3-[5-chloro-1-(4-fluorophenyl)pyrazol-4-yl]propan-1-amine
CID 115068487
4-(2-aminoethyl)-3-hydroxy-2-(4-hydroxyphenyl)-1H-pyrazol-5-one
CID 117123210
2-(2-fluorophenyl)-4-(methylaminomethyl)-1H-pyrazol-5-one
CID 83889894
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
2-[4-chloro-1-(4-fluorophenyl)pyrazol-3-yl]ethanamine
CID 83898598
5-(3-aminopropyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 115060000
2-[1-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethanamine
CID 83820004
5-(2-aminoethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one
CID 82391857
3-(2-aminoethyl)-7-fluoro-1-methylquinolin-2-one
CID 115031918

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one?
The IUPAC name of 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one (CID 83889889) is 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one?
The canonical SMILES for 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one is NCCc1cn(-c2ccc(F)cc2)[nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one?
The InChIKey is XLGZEEMLWMQDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-9-1-3-10(4-2-9)15-7-8(5-6-13)11(16)14-15/h1-4,7H,5-6,13H2,(H,14,16).
What are the key properties of 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one?
4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one has a molecular weight of 221.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-(4-fluorophenyl)-1H-pyrazol-5-one is sourced from PubChem (CID 83889889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).