3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one

C24H21F4N5O — CID 149044211

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2CC(F)(F)C(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H21F4N5O/c1-16-13-18(32-14-23(25,26)24(27,28)15-32)7-8-20(16)33-12-10-21(34)22(31-33)19(9-11-29)30-17-5-3-2-4-6-17/h2-13H,14-15,29H2,1H3/b11-9?,30-19+
InChIKeyZENRZGJUPIYNNX-KZZLNLEGSA-N
MW471.46 g/mol
LogP4.22
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one (PubChem CID 149044211) has the molecular formula C24H21F4N5O and a molecular weight of 471.46 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one
PubChem CID149044211
Molecular FormulaC24H21F4N5O
Molecular Weight471.46 g/mol
Exact Mass471.17
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one
SMILESCc1cc(N2CC(F)(F)C(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H21F4N5O/c1-16-13-18(32-14-23(25,26)24(27,28)15-32)7-8-20(16)33-12-10-21(34)22(31-33)19(9-11-29)30-17-5-3-2-4-6-17/h2-13H,14-15,29H2,1H3/b11-9?,30-19+
InChIKeyZENRZGJUPIYNNX-KZZLNLEGSA-N
XLogP4.22
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one (CID 149044211) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one is Cc1cc(N2CC(F)(F)C(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1.
What is the InChIKey of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one?
The InChIKey is ZENRZGJUPIYNNX-KZZLNLEGSA-N. The full InChI is InChI=1S/C24H21F4N5O/c1-16-13-18(32-14-23(25,26)24(27,28)15-32)7-8-20(16)33-12-10-21(34)22(31-33)19(9-11-29)30-17-5-3-2-4-6-17/h2-13H,14-15,29H2,1H3/b11-9?,30-19+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one has a molecular weight of 471.46 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)phenyl]pyridazin-4-one is sourced from PubChem (CID 149044211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).