4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one

C16H16FN3OS — CID 142809925

IUPAC4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
SMILESC=C(/N=C(\C=C/C)c1[nH][nH]c(=O)c1-c1ccc(F)cc1)SC
InChIInChI=1S/C16H16FN3OS/c1-4-5-13(18-10(2)22-3)15-14(16(21)20-19-15)11-6-8-12(17)9-7-11/h4-9H,2H2,1,3H3,(H2,19,20,21)/b5-4-,18-13+
InChIKeyUHBLFQLBBDNQCZ-YQRNLGRPSA-N
MW317.39 g/mol
LogP3.71
Rot. Bonds5

About 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one

4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one (PubChem CID 142809925) has the molecular formula C16H16FN3OS and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
PubChem CID142809925
Molecular FormulaC16H16FN3OS
Molecular Weight317.39 g/mol
Exact Mass317.10
IUPAC Name4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
SMILESC=C(/N=C(\C=C/C)c1[nH][nH]c(=O)c1-c1ccc(F)cc1)SC
InChIInChI=1S/C16H16FN3OS/c1-4-5-13(18-10(2)22-3)15-14(16(21)20-19-15)11-6-8-12(17)9-7-11/h4-9H,2H2,1,3H3,(H2,19,20,21)/b5-4-,18-13+
InChIKeyUHBLFQLBBDNQCZ-YQRNLGRPSA-N
XLogP3.71
TPSA61.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.71
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

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223414
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223448
4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
CID 142809935
(2Z,4E,5Z)-2-(4-fluorophenyl)-N-methyl-3-(methylamino)-4-[(E)-2-methyl-1-methylsulfanylbut-1-enyl]iminohepta-2,5-dienamide
CID 142809938
(2Z,4E,5Z)-3-amino-2-(4-fluorophenyl)-4-(1-methylsulfonylethenylimino)hepta-2,5-dienamide
CID 142809941

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one (CID 142809925) is 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one is C=C(/N=C(\C=C/C)c1[nH][nH]c(=O)c1-c1ccc(F)cc1)SC.
What is the InChIKey of 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one?
The InChIKey is UHBLFQLBBDNQCZ-YQRNLGRPSA-N. The full InChI is InChI=1S/C16H16FN3OS/c1-4-5-13(18-10(2)22-3)15-14(16(21)20-19-15)11-6-8-12(17)9-7-11/h4-9H,2H2,1,3H3,(H2,19,20,21)/b5-4-,18-13+.
What are the key properties of 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one?
4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one has a molecular weight of 317.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 142809925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).