3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one

C24H23F2N5O — CID 149260844

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H23F2N5O/c1-17-15-19(30-14-11-24(25,26)16-30)7-8-21(17)31-13-10-22(32)23(29-31)20(9-12-27)28-18-5-3-2-4-6-18/h2-10,12-13,15H,11,14,16,27H2,1H3/b12-9?,28-20+
InChIKeyKRRPXPKEAGAKQA-NFNIVKQTSA-N
MW435.48 g/mol
LogP3.98
Rot. Bonds5

About 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one (PubChem CID 149260844) has the molecular formula C24H23F2N5O and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one
PubChem CID149260844
Molecular FormulaC24H23F2N5O
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(N2CCC(F)(F)C2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H23F2N5O/c1-17-15-19(30-14-11-24(25,26)16-30)7-8-21(17)31-13-10-22(32)23(29-31)20(9-12-27)28-18-5-3-2-4-6-18/h2-10,12-13,15H,11,14,16,27H2,1H3/b12-9?,28-20+
InChIKeyKRRPXPKEAGAKQA-NFNIVKQTSA-N
XLogP3.98
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.98
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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Related Compounds

N-(2-methylphenyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481280
N-[3-(aminomethyl)phenyl]-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 177664604
5-Amino-3-(2-phenyl-3,4-dihydropyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 68014638
1-Phenyl-3-[2-[2-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-3-yl]pyridazin-4-one
CID 70227846
3-[3-Imino-1-(3-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 89044739
3-[3-Imino-1-(2-methylanilino)propyl]-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 89044759
3-(1-Anilino-3-iminopropyl)-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
CID 89044854
3-(1-Anilino-3-iminopropyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 89044862
3-(1-Anilino-3-iminobutyl)-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 89044865
3-[3-Imino-1-[2-(trifluoromethyl)anilino]propyl]-1-phenylpyridazin-4-one
CID 89307272
3-[2-(2-Fluorophenyl)-2-methylpyrazol-2-ium-3-yl]-1-(3-methylphenyl)pyridazin-4-one
CID 91168224
3-[1-Methyl-5-[2-oxo-4-[3-(trifluoromethyl)anilino]but-3-enimidoyl]pyrazol-1-ium-1-yl]benzonitrile
CID 91499788

Frequently Asked Questions

What is the IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one (CID 149260844) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one is Cc1cc(N2CCC(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-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one?
The InChIKey is KRRPXPKEAGAKQA-NFNIVKQTSA-N. The full InChI is InChI=1S/C24H23F2N5O/c1-17-15-19(30-14-11-24(25,26)16-30)7-8-21(17)31-13-10-22(32)23(29-31)20(9-12-27)28-18-5-3-2-4-6-18/h2-10,12-13,15H,11,14,16,27H2,1H3/b12-9?,28-20+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one has a molecular weight of 435.48 g/mol, XLogP of 3.98, 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-[4-(3,3-difluoropyrrolidin-1-yl)-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 149260844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).