methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate

C12H11ClN4O4S — CID 86689711

IUPACmethyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1Nc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C12H11ClN4O4S/c1-21-12(18)11-8(5-9(13)16-17-11)15-10-4-3-7(6-14-10)22(2,19)20/h3-6H,1-2H3,(H,14,15,16)
InChIKeyPRXZKCUGJMKYHB-UHFFFAOYSA-N
MW342.76 g/mol
LogP1.46
Rot. Bonds4

About methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate

methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate (PubChem CID 86689711) has the molecular formula C12H11ClN4O4S and a molecular weight of 342.76 g/mol. Its IUPAC name is methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate
PubChem CID86689711
Molecular FormulaC12H11ClN4O4S
Molecular Weight342.76 g/mol
Exact Mass342.02
IUPAC Namemethyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Cl)cc1Nc1ccc(S(C)(=O)=O)cn1
InChIInChI=1S/C12H11ClN4O4S/c1-21-12(18)11-8(5-9(13)16-17-11)15-10-4-3-7(6-14-10)22(2,19)20/h3-6H,1-2H3,(H,14,15,16)
InChIKeyPRXZKCUGJMKYHB-UHFFFAOYSA-N
XLogP1.46
TPSA111.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.76
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate (CID 86689711) is methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate is COC(=O)c1nnc(Cl)cc1Nc1ccc(S(C)(=O)=O)cn1.
What is the InChIKey of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate?
The InChIKey is PRXZKCUGJMKYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4S/c1-21-12(18)11-8(5-9(13)16-17-11)15-10-4-3-7(6-14-10)22(2,19)20/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate?
methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate has a molecular weight of 342.76 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-[(5-methylsulfonyl-2-pyridinyl)amino]pyridazine-3-carboxylate is sourced from PubChem (CID 86689711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).