2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one

C20H20FN3OS — CID 142223414

IUPAC2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC=CC2)SC
InChIInChI=1S/C20H20FN3OS/c1-4-7-17(22-14(2)26-3)19-18(15-8-10-16(21)11-9-15)20(25)24-13-6-5-12-23(19)24/h4-11H,2,12-13H2,1,3H3/b7-4-,22-17+
InChIKeyDJNGUHGYDPPANR-XCPDFCIMSA-N
MW369.47 g/mol
LogP4.23
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 142223414) has the molecular formula C20H20FN3OS and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID142223414
Molecular FormulaC20H20FN3OS
Molecular Weight369.47 g/mol
Exact Mass369.13
IUPAC Name2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC=CC2)SC
InChIInChI=1S/C20H20FN3OS/c1-4-7-17(22-14(2)26-3)19-18(15-8-10-16(21)11-9-15)20(25)24-13-6-5-12-23(19)24/h4-11H,2,12-13H2,1,3H3/b7-4-,22-17+
InChIKeyDJNGUHGYDPPANR-XCPDFCIMSA-N
XLogP4.23
TPSA39.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(1-Azidoethyl)-6-(4-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 134229019
2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223409
2-(4-fluorophenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 142223416
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223433
6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223434
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)-5-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1,2-dihydropyrazol-3-one
CID 142809925
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
2-(dimethylamino)-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 142875765
6-(4-fluorophenyl)-7-[C-[(Z)-prop-1-enyl]-N-prop-1-en-2-ylcarbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 163438198
6-(4-Fluorophenyl)-3-methyl-7-propyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 173632942

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 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) is 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1CC=CC2)SC.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is DJNGUHGYDPPANR-XCPDFCIMSA-N. The full InChI is InChI=1S/C20H20FN3OS/c1-4-7-17(22-14(2)26-3)19-18(15-8-10-16(21)11-9-15)20(25)24-13-6-5-12-23(19)24/h4-11H,2,12-13H2,1,3H3/b7-4-,22-17+.
What are the key properties of 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one?
2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 369.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 142223414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).