2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione

C17H12ClN5O2 — CID 12562839

IUPAC2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClN5O2/c1-9-15(10(2)23(21-9)14-8-7-13(18)19-20-14)22-16(24)11-5-3-4-6-12(11)17(22)25/h3-8H,1-2H3
InChIKeyXCWAYHHNGXJBOY-UHFFFAOYSA-N
MW353.77 g/mol
LogP2.73
Rot. Bonds2

About 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione

2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione (PubChem CID 12562839) has the molecular formula C17H12ClN5O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione
PubChem CID12562839
Molecular FormulaC17H12ClN5O2
Molecular Weight353.77 g/mol
Exact Mass353.07
IUPAC Name2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione
SMILESCc1nn(-c2ccc(Cl)nn2)c(C)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12ClN5O2/c1-9-15(10(2)23(21-9)14-8-7-13(18)19-20-14)22-16(24)11-5-3-4-6-12(11)17(22)25/h3-8H,1-2H3
InChIKeyXCWAYHHNGXJBOY-UHFFFAOYSA-N
XLogP2.73
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione (CID 12562839) is 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione is Cc1nn(-c2ccc(Cl)nn2)c(C)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione?
The InChIKey is XCWAYHHNGXJBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2/c1-9-15(10(2)23(21-9)14-8-7-13(18)19-20-14)22-16(24)11-5-3-4-6-12(11)17(22)25/h3-8H,1-2H3.
What are the key properties of 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione?
2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione has a molecular weight of 353.77 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 12562839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).