2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium

C23H20ClN6O+ — CID 163873271

IUPAC2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium
SMILESC[N+]#CCN(C)C(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C23H20ClN6O/c1-25-13-14-29(2)18(31)15-30-23-19(21(28-30)16-9-5-3-6-10-16)20(24)22(26-27-23)17-11-7-4-8-12-17/h3-12H,14-15H2,1-2H3/q+1
InChIKeyAPVFWCFEFRMHDF-UHFFFAOYSA-N
MW431.91 g/mol
LogP4.23
Rot. Bonds5

About 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium

2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium (PubChem CID 163873271) has the molecular formula C23H20ClN6O+ and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium.

Molecular Properties

Compound Name2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium
PubChem CID163873271
Molecular FormulaC23H20ClN6O+
Molecular Weight431.91 g/mol
Exact Mass431.14
IUPAC Name2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium
SMILESC[N+]#CCN(C)C(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21
InChIInChI=1S/C23H20ClN6O/c1-25-13-14-29(2)18(31)15-30-23-19(21(28-30)16-9-5-3-6-10-16)20(24)22(26-27-23)17-11-7-4-8-12-17/h3-12H,14-15H2,1-2H3/q+1
InChIKeyAPVFWCFEFRMHDF-UHFFFAOYSA-N
XLogP4.23
TPSA68.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium 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 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium?
The IUPAC name of 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium (CID 163873271) is 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium.
What is the SMILES notation for 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium?
The canonical SMILES for 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium is C[N+]#CCN(C)C(=O)Cn1nc(-c2ccccc2)c2c(Cl)c(-c3ccccc3)nnc21.
What is the InChIKey of 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium?
The InChIKey is APVFWCFEFRMHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN6O/c1-25-13-14-29(2)18(31)15-30-23-19(21(28-30)16-9-5-3-6-10-16)20(24)22(26-27-23)17-11-7-4-8-12-17/h3-12H,14-15H2,1-2H3/q+1.
What are the key properties of 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium?
2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium has a molecular weight of 431.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)acetyl]-methylamino]-N-methylacetonitrilium is sourced from PubChem (CID 163873271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).