but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine

C19H20FN5O6S — CID 68920428

IUPACbut-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccnn2C)c(-c2ccccc2F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16FN5O2S.C4H4O4/c1-17-9-11-10-21(24(22,23)14-7-8-18-20(14)2)15(19-11)12-5-3-4-6-13(12)16;5-3(6)1-2-4(7)8/h3-8,10,17H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZZYDBPAIZGXUJV-UHFFFAOYSA-N
MW465.46 g/mol
LogP1.09
Rot. Bonds7

About but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine

but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine (PubChem CID 68920428) has the molecular formula C19H20FN5O6S and a molecular weight of 465.46 g/mol. Its IUPAC name is but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine
PubChem CID68920428
Molecular FormulaC19H20FN5O6S
Molecular Weight465.46 g/mol
Exact Mass465.11
IUPAC Namebut-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine
SMILESCNCc1cn(S(=O)(=O)c2ccnn2C)c(-c2ccccc2F)n1.O=C(O)C=CC(=O)O
InChIInChI=1S/C15H16FN5O2S.C4H4O4/c1-17-9-11-10-21(24(22,23)14-7-8-18-20(14)2)15(19-11)12-5-3-4-6-13(12)16;5-3(6)1-2-4(7)8/h3-8,10,17H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyZZYDBPAIZGXUJV-UHFFFAOYSA-N
XLogP1.09
TPSA156.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine?
The IUPAC name of but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine (CID 68920428) is but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine?
The canonical SMILES for but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine is CNCc1cn(S(=O)(=O)c2ccnn2C)c(-c2ccccc2F)n1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine?
The InChIKey is ZZYDBPAIZGXUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O2S.C4H4O4/c1-17-9-11-10-21(24(22,23)14-7-8-18-20(14)2)15(19-11)12-5-3-4-6-13(12)16;5-3(6)1-2-4(7)8/h3-8,10,17H,9H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine?
but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine has a molecular weight of 465.46 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[2-(2-fluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylimidazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 68920428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).