2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one

C13H14FN3O — CID 686736

IUPAC2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(CCC)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O/c1-2-3-12-11(8-15)13(18)17(16-12)10-6-4-9(14)5-7-10/h4-8,15-16H,2-3H2,1H3/b15-8+
InChIKeyAWNLBAKHFUIKPR-OVCLIPMQSA-N
MW247.27 g/mol
LogP2.25
Rot. Bonds4

About 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one (PubChem CID 686736) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one
PubChem CID686736
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one
SMILES[H]/N=C/c1c(CCC)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O/c1-2-3-12-11(8-15)13(18)17(16-12)10-6-4-9(14)5-7-10/h4-8,15-16H,2-3H2,1H3/b15-8+
InChIKeyAWNLBAKHFUIKPR-OVCLIPMQSA-N
XLogP2.25
TPSA61.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-[(phenylamino)methylene]-
CID 107513
1H-Pyrazol-5-ol, 3-methyl-1-phenyl-
CID 70335
3-tert-butyl-1-phenyl-1H-pyrazol-5-ol
CID 849362
4-[(cycloheptylamino)methylene]-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 804939
(4Z)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 950433
(Z)-3-methyl-4-((phenethylamino)methylene)-1-phenyl-1H-pyrazol-5(4H)-one
CID 2927970
2-(3-chlorophenyl)-5-methyl-4-(2-methylpropyliminomethyl)-1H-pyrazol-3-one
CID 3248312
Dihydro-benzodipyrazole deriv. 7h
CID 5331024
Dihydro-benzodipyrazole deriv. 7l
CID 5331032
Dihydro-benzodipyrazole deriv. 7t
CID 5331047
1,2-Dihydro-4,5-dimethyl-2-phenyl-3H-pyrazol-3-one
CID 604673
5-Amino-2-phenylpyridazin-3(2H)-one
CID 83596

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one (CID 686736) is 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one is [H]/N=C/c1c(CCC)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one?
The InChIKey is AWNLBAKHFUIKPR-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-2-3-12-11(8-15)13(18)17(16-12)10-6-4-9(14)5-7-10/h4-8,15-16H,2-3H2,1H3/b15-8+.
What are the key properties of 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one has a molecular weight of 247.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-methanimidoyl-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 686736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).