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

C24H19F2N5O — CID 146865770

IUPAC3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(-n2cc(F)c(F)c2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H19F2N5O/c1-16-13-18(30-14-19(25)20(26)15-30)7-8-22(16)31-12-10-23(32)24(29-31)21(9-11-27)28-17-5-3-2-4-6-17/h2-15H,27H2,1H3/b11-9?,28-21+
InChIKeyKPMWFLZTWCBXNV-GXNZKTHXSA-N
MW431.45 g/mol
LogP4.20
Rot. Bonds5

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

3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one (PubChem CID 146865770) has the molecular formula C24H19F2N5O and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
PubChem CID146865770
Molecular FormulaC24H19F2N5O
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one
SMILESCc1cc(-n2cc(F)c(F)c2)ccc1-n1ccc(=O)c(/C(C=CN)=N/c2ccccc2)n1
InChIInChI=1S/C24H19F2N5O/c1-16-13-18(30-14-19(25)20(26)15-30)7-8-22(16)31-12-10-23(32)24(29-31)21(9-11-27)28-17-5-3-2-4-6-17/h2-15H,27H2,1H3/b11-9?,28-21+
InChIKeyKPMWFLZTWCBXNV-GXNZKTHXSA-N
XLogP4.20
TPSA78.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.20
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 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one?
The IUPAC name of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one (CID 146865770) is 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one.
What is the SMILES notation for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one?
The canonical SMILES for 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one is Cc1cc(-n2cc(F)c(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-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one?
The InChIKey is KPMWFLZTWCBXNV-GXNZKTHXSA-N. The full InChI is InChI=1S/C24H19F2N5O/c1-16-13-18(30-14-19(25)20(26)15-30)7-8-22(16)31-12-10-23(32)24(29-31)21(9-11-27)28-17-5-3-2-4-6-17/h2-15H,27H2,1H3/b11-9?,28-21+.
What are the key properties of 3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one?
3-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-1-[4-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one has a molecular weight of 431.45 g/mol, XLogP of 4.20, 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-(3,4-difluoropyrrol-1-yl)-2-methylphenyl]pyridazin-4-one is sourced from PubChem (CID 146865770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).