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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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).