4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one

C13H16FN3O — CID 63972425

IUPAC4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2F)C(=O)C1CCCN
InChIInChI=1S/C13H16FN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8,15H2,1H3
InChIKeyRIQGWPRWRXHWON-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.90
Rot. Bonds4

About 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one

4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 63972425) has the molecular formula C13H16FN3O and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID63972425
Molecular FormulaC13H16FN3O
Molecular Weight249.29 g/mol
Exact Mass249.13
IUPAC Name4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccccc2F)C(=O)C1CCCN
InChIInChI=1S/C13H16FN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8,15H2,1H3
InChIKeyRIQGWPRWRXHWON-UHFFFAOYSA-N
XLogP1.90
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one (CID 63972425) is 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccccc2F)C(=O)C1CCCN.
What is the InChIKey of 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is RIQGWPRWRXHWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O/c1-9-10(5-4-8-15)13(18)17(16-9)12-7-3-2-6-11(12)14/h2-3,6-7,10H,4-5,8,15H2,1H3.
What are the key properties of 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 249.29 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 63972425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).