5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one

C18H15ClF3N5OS — CID 166929848

IUPAC5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESCc1ccc(Sc2cnc3n2CCN(c2cn[nH]c(=O)c2Cl)C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5OS/c1-10-2-3-13(11(6-10)18(20,21)22)29-15-8-23-14-9-26(4-5-27(14)15)12-7-24-25-17(28)16(12)19/h2-3,6-8H,4-5,9H2,1H3,(H,25,28)
InChIKeyMYRPMJIXIPFKKH-UHFFFAOYSA-N
MW441.87 g/mol
LogP4.12
Rot. Bonds3

About 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one

5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (PubChem CID 166929848) has the molecular formula C18H15ClF3N5OS and a molecular weight of 441.87 g/mol. Its IUPAC name is 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
PubChem CID166929848
Molecular FormulaC18H15ClF3N5OS
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESCc1ccc(Sc2cnc3n2CCN(c2cn[nH]c(=O)c2Cl)C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5OS/c1-10-2-3-13(11(6-10)18(20,21)22)29-15-8-23-14-9-26(4-5-27(14)15)12-7-24-25-17(28)16(12)19/h2-3,6-8H,4-5,9H2,1H3,(H,25,28)
InChIKeyMYRPMJIXIPFKKH-UHFFFAOYSA-N
XLogP4.12
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (CID 166929848) is 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is Cc1ccc(Sc2cnc3n2CCN(c2cn[nH]c(=O)c2Cl)C3)c(C(F)(F)F)c1.
What is the InChIKey of 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The InChIKey is MYRPMJIXIPFKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5OS/c1-10-2-3-13(11(6-10)18(20,21)22)29-15-8-23-14-9-26(4-5-27(14)15)12-7-24-25-17(28)16(12)19/h2-3,6-8H,4-5,9H2,1H3,(H,25,28).
What are the key properties of 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one has a molecular weight of 441.87 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfanyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 166929848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).