methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate

C10H13ClN4O2 — CID 117100435

IUPACmethyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nnc1N1CCNCC1
InChIInChI=1S/C10H13ClN4O2/c1-17-10(16)7-6-8(11)13-14-9(7)15-4-2-12-3-5-15/h6,12H,2-5H2,1H3
InChIKeyYOBJYVQVAOLOHT-UHFFFAOYSA-N
MW256.69 g/mol
LogP0.33
Rot. Bonds2

About methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate

methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate (PubChem CID 117100435) has the molecular formula C10H13ClN4O2 and a molecular weight of 256.69 g/mol. Its IUPAC name is methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate
PubChem CID117100435
Molecular FormulaC10H13ClN4O2
Molecular Weight256.69 g/mol
Exact Mass256.07
IUPAC Namemethyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nnc1N1CCNCC1
InChIInChI=1S/C10H13ClN4O2/c1-17-10(16)7-6-8(11)13-14-9(7)15-4-2-12-3-5-15/h6,12H,2-5H2,1H3
InChIKeyYOBJYVQVAOLOHT-UHFFFAOYSA-N
XLogP0.33
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate?
The IUPAC name of methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate (CID 117100435) is methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate?
The canonical SMILES for methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate is COC(=O)c1cc(Cl)nnc1N1CCNCC1.
What is the InChIKey of methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate?
The InChIKey is YOBJYVQVAOLOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O2/c1-17-10(16)7-6-8(11)13-14-9(7)15-4-2-12-3-5-15/h6,12H,2-5H2,1H3.
What are the key properties of methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate?
methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate has a molecular weight of 256.69 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-piperazin-1-ylpyridazine-4-carboxylate is sourced from PubChem (CID 117100435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).