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

C11H12FN3O — CID 115068833

IUPAC4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C11H12FN3O/c12-10-3-1-2-8(4-10)7-15-11(16)9(5-13)6-14-15/h1-4,6,14H,5,7,13H2
InChIKeyQQHRQLILIWSLEG-UHFFFAOYSA-N
MW221.24 g/mol
LogP0.82
Rot. Bonds3

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

4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one (PubChem CID 115068833) has the molecular formula C11H12FN3O and a molecular weight of 221.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one
PubChem CID115068833
Molecular FormulaC11H12FN3O
Molecular Weight221.24 g/mol
Exact Mass221.10
IUPAC Name4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C11H12FN3O/c12-10-3-1-2-8(4-10)7-15-11(16)9(5-13)6-14-15/h1-4,6,14H,5,7,13H2
InChIKeyQQHRQLILIWSLEG-UHFFFAOYSA-N
XLogP0.82
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 115068857
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
4-amino-2-[(3-fluorophenyl)methyl]-5-phenyl-1H-pyrazol-3-one
CID 103995293
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
[1-[(3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methanamine
CID 63278587
1-[(3-fluorophenyl)methyl]-2-oxopyridine-3-carbaldehyde
CID 96600000
1-[2-(aminomethyl)phenyl]-3-(3-fluorophenyl)propan-2-one
CID 116595869
2-[(3-fluorophenyl)methyl]prop-2-en-1-amine
CID 117266417
4-(2-aminoethyl)-2-[(2-hydroxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068896
4-amino-3-bromo-1-[(3-fluorophenyl)methyl]pyridin-2-one;hydrochloride
CID 22050881
[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methanamine
CID 62223886
(5S)-3-[(3-fluorophenyl)methyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 94191065

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one (CID 115068833) is 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one is NCc1c[nH]n(Cc2cccc(F)c2)c1=O.
What is the InChIKey of 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is QQHRQLILIWSLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O/c12-10-3-1-2-8(4-10)7-15-11(16)9(5-13)6-14-15/h1-4,6,14H,5,7,13H2.
What are the key properties of 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one?
4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 221.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[(3-fluorophenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).