methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate

C18H13ClFN5O2 — CID 167126013

IUPACmethyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3cn(C)nc3-c3ccc(F)cc3)c2n1
InChIInChI=1S/C18H13ClFN5O2/c1-24-8-13(16(23-24)10-3-5-11(20)6-4-10)12-7-15(19)22-25-9-14(18(26)27-2)21-17(12)25/h3-9H,1-2H3
InChIKeyJYBZQGDLQPQXNR-UHFFFAOYSA-N
MW385.79 g/mol
LogP3.38
Rot. Bonds3

About methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate

methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 167126013) has the molecular formula C18H13ClFN5O2 and a molecular weight of 385.79 g/mol. Its IUPAC name is methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID167126013
Molecular FormulaC18H13ClFN5O2
Molecular Weight385.79 g/mol
Exact Mass385.07
IUPAC Namemethyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3cn(C)nc3-c3ccc(F)cc3)c2n1
InChIInChI=1S/C18H13ClFN5O2/c1-24-8-13(16(23-24)10-3-5-11(20)6-4-10)12-7-15(19)22-25-9-14(18(26)27-2)21-17(12)25/h3-9H,1-2H3
InChIKeyJYBZQGDLQPQXNR-UHFFFAOYSA-N
XLogP3.38
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.79
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 167126013) is methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate is COC(=O)c1cn2nc(Cl)cc(-c3cn(C)nc3-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is JYBZQGDLQPQXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O2/c1-24-8-13(16(23-24)10-3-5-11(20)6-4-10)12-7-15(19)22-25-9-14(18(26)27-2)21-17(12)25/h3-9H,1-2H3.
What are the key properties of methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 385.79 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 167126013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).