4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

C20H29FN4O — CID 559939

IUPAC4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCN(CC)CC
InChIInChI=1S/C20H29FN4O/c1-4-8-19-18(15-22-13-7-14-24(5-2)6-3)20(26)25(23-19)17-11-9-16(21)10-12-17/h9-12,15,23H,4-8,13-14H2,1-3H3/b22-15+
InChIKeyUOXBLQHKFMZYHJ-PXLXIMEGSA-N
MW360.48 g/mol
LogP3.41
Rot. Bonds10

About 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one

4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (PubChem CID 559939) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
PubChem CID559939
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCN(CC)CC
InChIInChI=1S/C20H29FN4O/c1-4-8-19-18(15-22-13-7-14-24(5-2)6-3)20(26)25(23-19)17-11-9-16(21)10-12-17/h9-12,15,23H,4-8,13-14H2,1-3H3/b22-15+
InChIKeyUOXBLQHKFMZYHJ-PXLXIMEGSA-N
XLogP3.41
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one (CID 559939) is 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/CCCN(CC)CC.
What is the InChIKey of 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
The InChIKey is UOXBLQHKFMZYHJ-PXLXIMEGSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-4-8-19-18(15-22-13-7-14-24(5-2)6-3)20(26)25(23-19)17-11-9-16(21)10-12-17/h9-12,15,23H,4-8,13-14H2,1-3H3/b22-15+.
What are the key properties of 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one?
4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one has a molecular weight of 360.48 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 559939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).