4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one

C15H20FN3O — CID 63973803

IUPAC4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(F)cc2C)C(=O)C1CCCN
InChIInChI=1S/C15H20FN3O/c1-3-13-12(5-4-8-17)15(20)19(18-13)14-7-6-11(16)9-10(14)2/h6-7,9,12H,3-5,8,17H2,1-2H3
InChIKeyQAWJHYNFJOHPMM-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.60
Rot. Bonds5

About 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one

4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one (PubChem CID 63973803) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one
PubChem CID63973803
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(F)cc2C)C(=O)C1CCCN
InChIInChI=1S/C15H20FN3O/c1-3-13-12(5-4-8-17)15(20)19(18-13)14-7-6-11(16)9-10(14)2/h6-7,9,12H,3-5,8,17H2,1-2H3
InChIKeyQAWJHYNFJOHPMM-UHFFFAOYSA-N
XLogP2.60
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one (CID 63973803) is 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one is CCC1=NN(c2ccc(F)cc2C)C(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is QAWJHYNFJOHPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c1-3-13-12(5-4-8-17)15(20)19(18-13)14-7-6-11(16)9-10(14)2/h6-7,9,12H,3-5,8,17H2,1-2H3.
What are the key properties of 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one?
4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 277.34 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-5-ethyl-2-(4-fluoro-2-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 63973803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).