4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine

C19H17ClN4 — CID 126487838

IUPAC4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESC=C/C=C\C(=C/C)c1nn(C)c2nnc(-c3ccccc3)c(Cl)c12
InChIInChI=1S/C19H17ClN4/c1-4-6-10-13(5-2)17-15-16(20)18(14-11-8-7-9-12-14)21-22-19(15)24(3)23-17/h4-12H,1H2,2-3H3/b10-6-,13-5+
InChIKeyXYKFAHMYEUZZLK-GXUPAZJSSA-N
MW336.83 g/mol
LogP4.83
Rot. Bonds4

About 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine

4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine (PubChem CID 126487838) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
PubChem CID126487838
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine
SMILESC=C/C=C\C(=C/C)c1nn(C)c2nnc(-c3ccccc3)c(Cl)c12
InChIInChI=1S/C19H17ClN4/c1-4-6-10-13(5-2)17-15-16(20)18(14-11-8-7-9-12-14)21-22-19(15)24(3)23-17/h4-12H,1H2,2-3H3/b10-6-,13-5+
InChIKeyXYKFAHMYEUZZLK-GXUPAZJSSA-N
XLogP4.83
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine (CID 126487838) is 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine is C=C/C=C\C(=C/C)c1nn(C)c2nnc(-c3ccccc3)c(Cl)c12.
What is the InChIKey of 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
The InChIKey is XYKFAHMYEUZZLK-GXUPAZJSSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-4-6-10-13(5-2)17-15-16(20)18(14-11-8-7-9-12-14)21-22-19(15)24(3)23-17/h4-12H,1H2,2-3H3/b10-6-,13-5+.
What are the key properties of 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine?
4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine has a molecular weight of 336.83 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-methyl-5-phenylpyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 126487838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).