4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine

C19H14ClIN4 — CID 135258139

IUPAC4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCc1cc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)ccc1I
InChIInChI=1S/C19H14ClIN4/c1-11-10-13(8-9-14(11)21)17-15-16(20)18(12-6-4-3-5-7-12)22-23-19(15)25(2)24-17/h3-10H,1-2H3
InChIKeyUPTBCTISCCALIC-UHFFFAOYSA-N
MW460.71 g/mol
LogP5.26
Rot. Bonds2

About 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 135258139) has the molecular formula C19H14ClIN4 and a molecular weight of 460.71 g/mol. Its IUPAC name is 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID135258139
Molecular FormulaC19H14ClIN4
Molecular Weight460.71 g/mol
Exact Mass460.00
IUPAC Name4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESCc1cc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)ccc1I
InChIInChI=1S/C19H14ClIN4/c1-11-10-13(8-9-14(11)21)17-15-16(20)18(12-6-4-3-5-7-12)22-23-19(15)25(2)24-17/h3-10H,1-2H3
InChIKeyUPTBCTISCCALIC-UHFFFAOYSA-N
XLogP5.26
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.71
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methyl-5-(3-methylphenyl)-3-phenylpyrazolo[3,4-c]pyridazine
CID 66576806
4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine
CID 66576808
4-chloro-3-(4-fluorophenyl)-1-methyl-5-(4-methylphenyl)pyrazolo[3,4-c]pyridazine
CID 168745591
4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)-N-methylbenzamide
CID 66576890
4-chloro-5-(cyclopenten-1-yl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine
CID 74220734
4-chloro-1-methyl-3-(2-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;tris(4-chloro-1-methyl-3-(4-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine);1-[4-(4-chloro-1-methyl-5-phenylpyrazolo[3,4-c]pyridazin-3-yl)phenyl]propan-1-one
CID 162245924
4-chloro-3-(4-fluorophenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-5-(3-fluorophenyl)-1-methyl-3-phenylpyrazolo[3,4-c]pyridazine;4-chloro-3-(3-methoxyphenyl)-5-(4-methoxyphenyl)-1-methylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3,5-diphenylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-3-(3-methylphenyl)-5-phenylpyrazolo[3,4-c]pyridazine;4-chloro-1-methyl-5-(4-methylphenyl)-3-phenylpyrazolo[3,4-c]pyridazine
CID 158755731
4-chloro-1-methyl-5-phenyl-3-pyrrolidin-1-ylpyrazolo[3,4-c]pyridazine
CID 86717337
4-chloro-3,5-diphenyl-1-propylpyrazolo[3,4-c]pyridazine;ethane
CID 144617112
2-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)ethanol
CID 66576724
2-[4-chloro-3-(3-fluorophenyl)-5-phenylpyrazolo[3,4-c]pyridazin-1-yl]ethanol
CID 66576407
1-(4-chloro-3,5-diphenylpyrazolo[3,4-c]pyridazin-1-yl)-2-methylpropan-2-ol
CID 66576257

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine (CID 135258139) is 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine is Cc1cc(-c2nn(C)c3nnc(-c4ccccc4)c(Cl)c23)ccc1I.
What is the InChIKey of 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is UPTBCTISCCALIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClIN4/c1-11-10-13(8-9-14(11)21)17-15-16(20)18(12-6-4-3-5-7-12)22-23-19(15)25(2)24-17/h3-10H,1-2H3.
What are the key properties of 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 460.71 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4-iodo-3-methylphenyl)-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 135258139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).