1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

C24H22FN5O2 — CID 123201239

IUPAC1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(C)C3=O)cc2F)ccc1=O
InChIInChI=1S/C24H22FN5O2/c1-16-10-13-29(24(16)32)18-7-8-21(19(25)15-18)30-14-11-22(31)23(28-30)20(9-12-26)27-17-5-3-2-4-6-17/h2-8,11-12,14-16,26H,9-10,13H2,1H3/b26-12+,27-20+
InChIKeyPUPFDHMTECBWSE-ZIGZSJDKSA-N
MW431.47 g/mol
LogP3.90
Rot. Bonds6

About 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one

1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (PubChem CID 123201239) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
PubChem CID123201239
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one
SMILES[H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(C)C3=O)cc2F)ccc1=O
InChIInChI=1S/C24H22FN5O2/c1-16-10-13-29(24(16)32)18-7-8-21(19(25)15-18)30-14-11-22(31)23(28-30)20(9-12-26)27-17-5-3-2-4-6-17/h2-8,11-12,14-16,26H,9-10,13H2,1H3/b26-12+,27-20+
InChIKeyPUPFDHMTECBWSE-ZIGZSJDKSA-N
XLogP3.90
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The IUPAC name of 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one (CID 123201239) is 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one.
What is the SMILES notation for 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The canonical SMILES for 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is [H]/N=C/C/C(=N\c1ccccc1)c1nn(-c2ccc(N3CCC(C)C3=O)cc2F)ccc1=O.
What is the InChIKey of 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
The InChIKey is PUPFDHMTECBWSE-ZIGZSJDKSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-16-10-13-29(24(16)32)18-7-8-21(19(25)15-18)30-14-11-22(31)23(28-30)20(9-12-26)27-17-5-3-2-4-6-17/h2-8,11-12,14-16,26H,9-10,13H2,1H3/b26-12+,27-20+.
What are the key properties of 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one?
1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one has a molecular weight of 431.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-methyl-2-oxopyrrolidin-1-yl)phenyl]-3-[C-(2-iminoethyl)-N-phenylcarbonimidoyl]pyridazin-4-one is sourced from PubChem (CID 123201239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).