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

C21H22FN3O3S — CID 142223416

IUPAC2-(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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)O)CCC2)SC
InChIInChI=1S/C21H22FN3O3S/c1-4-6-16(23-13(2)29-3)19-18(14-8-10-15(22)11-9-14)20(26)24-12-5-7-17(21(27)28)25(19)24/h4,6,8-11,17H,2,5,7,12H2,1,3H3,(H,27,28)/b6-4-,23-16+
InChIKeyCIMQIYRMJFGLIU-ILROFKIBSA-N
MW415.49 g/mol
LogP4.07
Rot. Bonds6

About 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

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 (PubChem CID 142223416) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID142223416
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Name2-(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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)O)CCC2)SC
InChIInChI=1S/C21H22FN3O3S/c1-4-6-16(23-13(2)29-3)19-18(14-8-10-15(22)11-9-14)20(26)24-12-5-7-17(21(27)28)25(19)24/h4,6,8-11,17H,2,5,7,12H2,1,3H3,(H,27,28)/b6-4-,23-16+
InChIKeyCIMQIYRMJFGLIU-ILROFKIBSA-N
XLogP4.07
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 22636420
2-(4-fluorophenyl)-1-(3-methylsulfanyl-4H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylic acid
CID 87955999
methyl 2-(4-fluorophenyl)-1-(3-methylsulfanyl-2H-pyrimidin-4-yl)-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 87956072
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
methyl 2-(4-fluorophenyl)-3-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 142223422
methyl 2-(4-methylphenyl)-3-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-5-carboxylate
CID 142223411

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)O)CCC2)SC.
What is the InChIKey of 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?
The InChIKey is CIMQIYRMJFGLIU-ILROFKIBSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-4-6-16(23-13(2)29-3)19-18(14-8-10-15(22)11-9-14)20(26)24-12-5-7-17(21(27)28)25(19)24/h4,6,8-11,17H,2,5,7,12H2,1,3H3,(H,27,28)/b6-4-,23-16+.
What are the key properties of 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?
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 has a molecular weight of 415.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142223416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).