(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one

C15H18FN3O — CID 5292109

IUPAC(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/N(C)C
InChIInChI=1S/C15H18FN3O/c1-4-5-14-13(10-18(2)3)15(20)19(17-14)12-8-6-11(16)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+
InChIKeyMBJMJYPYKUDTHY-JLHYYAGUSA-N
MW275.33 g/mol
LogP2.77
Rot. Bonds4

About (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one

(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one (PubChem CID 5292109) has the molecular formula C15H18FN3O and a molecular weight of 275.33 g/mol. Its IUPAC name is (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one
PubChem CID5292109
Molecular FormulaC15H18FN3O
Molecular Weight275.33 g/mol
Exact Mass275.14
IUPAC Name(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/N(C)C
InChIInChI=1S/C15H18FN3O/c1-4-5-14-13(10-18(2)3)15(20)19(17-14)12-8-6-11(16)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+
InChIKeyMBJMJYPYKUDTHY-JLHYYAGUSA-N
XLogP2.77
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
CID 702012
4-Isopropylidene-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 4998861
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
4-(4-Dimethylamino-benzylidene)-2-(3-fluoro-phenyl)-5-methyl-2,4-dihydro-pyrazol-3-one
CID 5284927
2-Pyrazolin-5-one, 4-((dimethylamino)methylene)-3-methyl-1-phenyl-
CID 3034605
1-phenyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
CID 608697
(4E)-4-[(2E,4E)-5-(Dimethylamino)penta-2,4-dien-1-ylidene]-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 5718810
2-Phenyl-5-(prop-1-en-2-yl)-2,4-dihydro-3H-pyrazol-3-one
CID 13415382
4-{[hydroxy(phenyl)amino]methylene}-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 2861782
3H-Pyrazol-3-one, 5-ethyl-2,4-dihydro-2-phenyl-
CID 770565
2-(2-Fluorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
CID 33789092
2-Pyrazolin-5-one, 3-methyl-1-phenyl-4-(piperidinomethylene)-
CID 3037967

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one?
The IUPAC name of (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one (CID 5292109) is (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one.
What is the SMILES notation for (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one?
The canonical SMILES for (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one is CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C/N(C)C.
What is the InChIKey of (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one?
The InChIKey is MBJMJYPYKUDTHY-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H18FN3O/c1-4-5-14-13(10-18(2)3)15(20)19(17-14)12-8-6-11(16)7-9-12/h6-10H,4-5H2,1-3H3/b13-10+.
What are the key properties of (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one?
(4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one has a molecular weight of 275.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(dimethylaminomethylidene)-2-(4-fluorophenyl)-5-propylpyrazol-3-one is sourced from PubChem (CID 5292109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).