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

C22H24FN3O5S — CID 142223422

IUPACmethyl 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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)OC)CCC2)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O5S/c1-5-7-17(24-14(2)32(4,29)30)20-19(15-9-11-16(23)12-10-15)21(27)25-13-6-8-18(26(20)25)22(28)31-3/h5,7,9-12,18H,2,6,8,13H2,1,3-4H3/b7-5-,24-17+
InChIKeySREIUWZZHXZNSA-ALRBLMDNSA-N
MW461.52 g/mol
LogP2.84
Rot. Bonds6

About 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

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 (PubChem CID 142223422) has the molecular formula C22H24FN3O5S and a molecular weight of 461.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID142223422
Molecular FormulaC22H24FN3O5S
Molecular Weight461.52 g/mol
Exact Mass461.14
IUPAC Namemethyl 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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)OC)CCC2)S(C)(=O)=O
InChIInChI=1S/C22H24FN3O5S/c1-5-7-17(24-14(2)32(4,29)30)20-19(15-9-11-16(23)12-10-15)21(27)25-13-6-8-18(26(20)25)22(28)31-3/h5,7,9-12,18H,2,6,8,13H2,1,3-4H3/b7-5-,24-17+
InChIKeySREIUWZZHXZNSA-ALRBLMDNSA-N
XLogP2.84
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(/N=C(\C=C/C)c1c(-c2ccc(F)cc2)c(=O)n2n1C(C(=O)OC)CCC2)S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is SREIUWZZHXZNSA-ALRBLMDNSA-N. The full InChI is InChI=1S/C22H24FN3O5S/c1-5-7-17(24-14(2)32(4,29)30)20-19(15-9-11-16(23)12-10-15)21(27)25-13-6-8-18(26(20)25)22(28)31-3/h5,7,9-12,18H,2,6,8,13H2,1,3-4H3/b7-5-,24-17+.
What are the key properties of 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?
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 has a molecular weight of 461.52 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142223422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).