methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate

C23H19ClN4O3 — CID 30607528

IUPACmethyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4cccc(Cl)c4)c3c2=O)cc1
InChIInChI=1S/C23H19ClN4O3/c1-31-23(30)16-7-5-14(6-8-16)13-27-22(29)21-19(20(26-27)15-9-10-15)12-25-28(21)18-4-2-3-17(24)11-18/h2-8,11-12,15H,9-10,13H2,1H3
InChIKeyKBQKSHZSYDBAPR-UHFFFAOYSA-N
MW434.88 g/mol
LogP3.95
Rot. Bonds5

About methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate

methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate (PubChem CID 30607528) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate
PubChem CID30607528
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Namemethyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4cccc(Cl)c4)c3c2=O)cc1
InChIInChI=1S/C23H19ClN4O3/c1-31-23(30)16-7-5-14(6-8-16)13-27-22(29)21-19(20(26-27)15-9-10-15)12-25-28(21)18-4-2-3-17(24)11-18/h2-8,11-12,15H,9-10,13H2,1H3
InChIKeyKBQKSHZSYDBAPR-UHFFFAOYSA-N
XLogP3.95
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate 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 methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate (CID 30607528) is methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate is COC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4cccc(Cl)c4)c3c2=O)cc1.
What is the InChIKey of methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate?
The InChIKey is KBQKSHZSYDBAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-31-23(30)16-7-5-14(6-8-16)13-27-22(29)21-19(20(26-27)15-9-10-15)12-25-28(21)18-4-2-3-17(24)11-18/h2-8,11-12,15H,9-10,13H2,1H3.
What are the key properties of methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate?
methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate has a molecular weight of 434.88 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-chlorophenyl)-4-cyclopropyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]methyl]benzoate is sourced from PubChem (CID 30607528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).