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

C25H24F3N5O — CID 148995086

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(C(F)(F)F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H24F3N5O/c1-17-15-20(32-13-10-18(16-32)25(26,27)28)7-8-22(17)33-14-11-23(34)24(31-33)21(9-12-29)30-19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16,29H2,1H3/b12-9?,30-21+
InChIKeyONDQCUAGMFNXPV-HGYQEDQDSA-N
MW467.50 g/mol
LogP4.52
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one (PubChem CID 148995086) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one
PubChem CID148995086
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(C(F)(F)F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C25H24F3N5O/c1-17-15-20(32-13-10-18(16-32)25(26,27)28)7-8-22(17)33-14-11-23(34)24(31-33)21(9-12-29)30-19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16,29H2,1H3/b12-9?,30-21+
InChIKeyONDQCUAGMFNXPV-HGYQEDQDSA-N
XLogP4.52
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one (CID 148995086) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one is Cc1cc(N2CCC(C(F)(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-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one?
The InChIKey is ONDQCUAGMFNXPV-HGYQEDQDSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-17-15-20(32-13-10-18(16-32)25(26,27)28)7-8-22(17)33-14-11-23(34)24(31-33)21(9-12-29)30-19-5-3-2-4-6-19/h2-9,11-12,14-15,18H,10,13,16,29H2,1H3/b12-9?,30-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[2-methyl-4-[3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one has a molecular weight of 467.50 g/mol, XLogP of 4.52, 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-(trifluoromethyl)pyrrolidin-1-yl]phenyl]pyridazin-4-one is sourced from PubChem (CID 148995086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).