(E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide

C25H23ClN6O — CID 122292359

About (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide

(E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide (PubChem CID 122292359) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 122292359
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide
• SMILES: Cc1nn(-c2ccc(Nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nn2)c(C)c1C
• InChI: InChI=1S/C25H23ClN6O/c1-16-17(2)31-32(18(16)3)24-14-13-23(29-30-24)27-21-9-11-22(12-10-21)28-25(33)15-6-19-4-7-20(26)8-5-19/h4-15H,1-3H3,(H,27,29)(H,28,33)/b15-6+
• InChIKey: DPYIBNHZOCYVJI-GIDUJCDVSA-N
• XLogP: 5.64
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide (CID 122292359) is (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide is Cc1nn(-c2ccc(Nc3ccc(NC(=O)/C=C/c4ccc(Cl)cc4)cc3)nn2)c(C)c1C.

What is the InChIKey of (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide?

The InChIKey is DPYIBNHZOCYVJI-GIDUJCDVSA-N. The full InChI is InChI=1S/C25H23ClN6O/c1-16-17(2)31-32(18(16)3)24-14-13-23(29-30-24)27-21-9-11-22(12-10-21)28-25(33)15-6-19-4-7-20(26)8-5-19/h4-15H,1-3H3,(H,27,29)(H,28,33)/b15-6+.

What are the key properties of (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide?

(E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide has a molecular weight of 458.95 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-N-[4-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 122292359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).