methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate

C12H8ClN5O2S — CID 86616113

IUPACmethyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cscn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C12H8ClN5O2S/c1-20-12(19)7-4-9(8-5-21-6-14-8)18(17-7)11-3-2-10(13)15-16-11/h2-6H,1H3
InChIKeyKABJTYMGCZDATG-UHFFFAOYSA-N
MW321.75 g/mol
LogP2.23
Rot. Bonds3

About methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate

methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate (PubChem CID 86616113) has the molecular formula C12H8ClN5O2S and a molecular weight of 321.75 g/mol. Its IUPAC name is methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
PubChem CID86616113
Molecular FormulaC12H8ClN5O2S
Molecular Weight321.75 g/mol
Exact Mass321.01
IUPAC Namemethyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cscn2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C12H8ClN5O2S/c1-20-12(19)7-4-9(8-5-21-6-14-8)18(17-7)11-3-2-10(13)15-16-11/h2-6H,1H3
InChIKeyKABJTYMGCZDATG-UHFFFAOYSA-N
XLogP2.23
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate (CID 86616113) is methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate is COC(=O)c1cc(-c2cscn2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?
The InChIKey is KABJTYMGCZDATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5O2S/c1-20-12(19)7-4-9(8-5-21-6-14-8)18(17-7)11-3-2-10(13)15-16-11/h2-6H,1H3.
What are the key properties of methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate?
methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate has a molecular weight of 321.75 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(6-chloropyridazin-3-yl)-5-(1,3-thiazol-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 86616113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).