4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one

C15H20FN3O — CID 63972429

IUPAC4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(Cc2cccc(F)c2)C(=O)C1CCN
InChIInChI=1S/C15H20FN3O/c1-2-4-14-13(7-8-17)15(20)19(18-14)10-11-5-3-6-12(16)9-11/h3,5-6,9,13H,2,4,7-8,10,17H2,1H3
InChIKeyVDOPRFPJFUSCJT-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.29
Rot. Bonds6

About 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one

4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one (PubChem CID 63972429) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one
PubChem CID63972429
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(Cc2cccc(F)c2)C(=O)C1CCN
InChIInChI=1S/C15H20FN3O/c1-2-4-14-13(7-8-17)15(20)19(18-14)10-11-5-3-6-12(16)9-11/h3,5-6,9,13H,2,4,7-8,10,17H2,1H3
InChIKeyVDOPRFPJFUSCJT-UHFFFAOYSA-N
XLogP2.29
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
CID 63971852
N-[1-[(3-fluorophenyl)methyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetamide
CID 138056768
4-(aminomethyl)-2-[(3-bromophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 79218895
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
5-(2-aminoethoxy)-2-[(3-fluorophenyl)methyl]pyridazin-3-one
CID 103222846
3-[1-[(3-fluorophenyl)methyl]-5-methyltriazol-4-yl]propan-1-amine
CID 82211859
[1-[(3-fluorophenyl)methyl]-5-propylpyrazol-4-yl]methanol
CID 66439220
1-[(3-fluorophenyl)methyl]-4-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53004248
3-ethyl-1-[(3-fluorophenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 64902986
[2-[(3-fluorophenyl)methyl]-4-propylcyclohexyl]methanamine
CID 81012992
3-ethyl-1-[(3-fluorophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
CID 64902816
2-(3-fluorophenyl)ethanamine;undecan-1-amine
CID 158185766

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one (CID 63972429) is 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one is CCCC1=NN(Cc2cccc(F)c2)C(=O)C1CCN.
What is the InChIKey of 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one?
The InChIKey is VDOPRFPJFUSCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-2-4-14-13(7-8-17)15(20)19(18-14)10-11-5-3-6-12(16)9-11/h3,5-6,9,13H,2,4,7-8,10,17H2,1H3.
What are the key properties of 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one?
4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one has a molecular weight of 277.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-2-[(3-fluorophenyl)methyl]-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 63972429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).