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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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).