ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate

C21H18Cl3N9O4 — CID 159231665

IUPACethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1cccc(-n2nccn2)n1
InChIInChI=1S/C14H12ClN7O2.C7H6Cl2N2O2/c1-2-24-14(23)13-9(8-10(15)20-21-13)18-11-4-3-5-12(19-11)22-16-6-7-17-22;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h3-8H,2H2,1H3,(H,18,19,20);3H,2H2,1H3
InChIKeyKSZGDHJIXXJXMY-UHFFFAOYSA-N
MW566.79 g/mol
LogP3.99
Rot. Bonds7

About ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate

ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate (PubChem CID 159231665) has the molecular formula C21H18Cl3N9O4 and a molecular weight of 566.79 g/mol. Its IUPAC name is ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
PubChem CID159231665
Molecular FormulaC21H18Cl3N9O4
Molecular Weight566.79 g/mol
Exact Mass565.05
IUPAC Nameethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate
SMILESCCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1cccc(-n2nccn2)n1
InChIInChI=1S/C14H12ClN7O2.C7H6Cl2N2O2/c1-2-24-14(23)13-9(8-10(15)20-21-13)18-11-4-3-5-12(19-11)22-16-6-7-17-22;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h3-8H,2H2,1H3,(H,18,19,20);3H,2H2,1H3
InChIKeyKSZGDHJIXXJXMY-UHFFFAOYSA-N
XLogP3.99
TPSA159.79 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.79
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate (CID 159231665) is ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate is CCOC(=O)c1nnc(Cl)cc1Cl.CCOC(=O)c1nnc(Cl)cc1Nc1cccc(-n2nccn2)n1.
What is the InChIKey of ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
The InChIKey is KSZGDHJIXXJXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN7O2.C7H6Cl2N2O2/c1-2-24-14(23)13-9(8-10(15)20-21-13)18-11-4-3-5-12(19-11)22-16-6-7-17-22;1-2-13-7(12)6-4(8)3-5(9)10-11-6/h3-8H,2H2,1H3,(H,18,19,20);3H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate?
ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate has a molecular weight of 566.79 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[[6-(triazol-2-yl)-2-pyridinyl]amino]pyridazine-3-carboxylate;ethyl 4,6-dichloropyridazine-3-carboxylate is sourced from PubChem (CID 159231665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).