4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine

C26H27ClN6 — CID 74220955

IUPAC4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H27ClN6/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21/h2-13H,14-19H2,1H3/b13-12+
InChIKeyASSNPPZPIRHYJO-OUKQBFOZSA-N
MW459.00 g/mol
LogP4.56
Rot. Bonds6

About 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine

4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine (PubChem CID 74220955) has the molecular formula C26H27ClN6 and a molecular weight of 459.00 g/mol. Its IUPAC name is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
PubChem CID74220955
Molecular FormulaC26H27ClN6
Molecular Weight459.00 g/mol
Exact Mass458.20
IUPAC Name4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine
SMILESCN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1
InChIInChI=1S/C26H27ClN6/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21/h2-13H,14-19H2,1H3/b13-12+
InChIKeyASSNPPZPIRHYJO-OUKQBFOZSA-N
XLogP4.56
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.00
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine (CID 74220955) is 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine is CN1CCN(CCn2nc(/C=C/c3ccccc3)c3c(Cl)c(-c4ccccc4)nnc32)CC1.
What is the InChIKey of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
The InChIKey is ASSNPPZPIRHYJO-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H27ClN6/c1-31-14-16-32(17-15-31)18-19-33-26-23(22(30-33)13-12-20-8-4-2-5-9-20)24(27)25(28-29-26)21-10-6-3-7-11-21/h2-13H,14-19H2,1H3/b13-12+.
What are the key properties of 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine?
4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine has a molecular weight of 459.00 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-phenyl-3-[(E)-2-phenylethenyl]pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 74220955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).