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

C22H18ClFN6O3 — CID 167125893

IUPACmethyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(C)=O)CC4)c2n1
InChIInChI=1S/C22H18ClFN6O3/c1-12(31)28-7-8-29-17(11-28)19(20(27-29)13-3-5-14(24)6-4-13)15-9-18(23)26-30-10-16(22(32)33-2)25-21(15)30/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyKEEAANXNBGXYRK-UHFFFAOYSA-N
MW468.88 g/mol
LogP3.20
Rot. Bonds3

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

methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate (PubChem CID 167125893) has the molecular formula C22H18ClFN6O3 and a molecular weight of 468.88 g/mol. Its IUPAC name is methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
PubChem CID167125893
Molecular FormulaC22H18ClFN6O3
Molecular Weight468.88 g/mol
Exact Mass468.11
IUPAC Namemethyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate
SMILESCOC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(C)=O)CC4)c2n1
InChIInChI=1S/C22H18ClFN6O3/c1-12(31)28-7-8-29-17(11-28)19(20(27-29)13-3-5-14(24)6-4-13)15-9-18(23)26-30-10-16(22(32)33-2)25-21(15)30/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyKEEAANXNBGXYRK-UHFFFAOYSA-N
XLogP3.20
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate?
The IUPAC name of methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate (CID 167125893) is methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate.
What is the SMILES notation for methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate?
The canonical SMILES for methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate is COC(=O)c1cn2nc(Cl)cc(-c3c(-c4ccc(F)cc4)nn4c3CN(C(C)=O)CC4)c2n1.
What is the InChIKey of methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate?
The InChIKey is KEEAANXNBGXYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O3/c1-12(31)28-7-8-29-17(11-28)19(20(27-29)13-3-5-14(24)6-4-13)15-9-18(23)26-30-10-16(22(32)33-2)25-21(15)30/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate?
methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate has a molecular weight of 468.88 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[5-acetyl-2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]-6-chloroimidazo[1,2-b]pyridazine-2-carboxylate is sourced from PubChem (CID 167125893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).