3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one

C24H23N5O2 — CID 163440486

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one
SMILESCOc1cc(N2CC=CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H23N5O2/c1-31-23-17-19(28-14-5-6-15-28)9-10-21(23)29-16-12-22(30)24(27-29)20(11-13-25)26-18-7-3-2-4-8-18/h2-13,16-17H,14-15,25H2,1H3/b13-11?,26-20+
InChIKeyCLILEEWWBGDAFI-SRBIXPNDSA-N
MW413.48 g/mol
LogP3.21
Rot. Bonds6

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one (PubChem CID 163440486) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one
PubChem CID163440486
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one
SMILESCOc1cc(N2CC=CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H23N5O2/c1-31-23-17-19(28-14-5-6-15-28)9-10-21(23)29-16-12-22(30)24(27-29)20(11-13-25)26-18-7-3-2-4-8-18/h2-13,16-17H,14-15,25H2,1H3/b13-11?,26-20+
InChIKeyCLILEEWWBGDAFI-SRBIXPNDSA-N
XLogP3.21
TPSA85.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one (CID 163440486) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one is COc1cc(N2CC=CC2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one?
The InChIKey is CLILEEWWBGDAFI-SRBIXPNDSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-31-23-17-19(28-14-5-6-15-28)9-10-21(23)29-16-12-22(30)24(27-29)20(11-13-25)26-18-7-3-2-4-8-18/h2-13,16-17H,14-15,25H2,1H3/b13-11?,26-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one has a molecular weight of 413.48 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(2,5-dihydropyrrol-1-yl)-2-methoxyphenyl]pyridazin-4-one is sourced from PubChem (CID 163440486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).