methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate

C21H18ClFN6O2 — CID 167126035

IUPACmethyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C)CC4)c2n1
InChIInChI=1S/C21H18ClFN6O2/c1-27-7-8-28-16(11-27)18(19(26-28)12-3-5-13(23)6-4-12)14-9-17(22)25-29-10-15(21(30)31-2)24-20(14)29/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyXIENEQSWYOURTM-UHFFFAOYSA-N
MW440.87 g/mol
LogP3.28
Rot. Bonds3

About methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate

methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 167126035) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID167126035
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Namemethyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C)CC4)c2n1
InChIInChI=1S/C21H18ClFN6O2/c1-27-7-8-28-16(11-27)18(19(26-28)12-3-5-13(23)6-4-12)14-9-17(22)25-29-10-15(21(30)31-2)24-20(14)29/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyXIENEQSWYOURTM-UHFFFAOYSA-N
XLogP3.28
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate (CID 167126035) is methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate is COC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C)CC4)c2n1.
What is the InChIKey of methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is XIENEQSWYOURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-27-7-8-28-16(11-27)18(19(26-28)12-3-5-13(23)6-4-12)14-9-17(22)25-29-10-15(21(30)31-2)24-20(14)29/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate?
methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 440.87 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-8-[2-(4-fluorophenyl)-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]imidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 167126035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).