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

C18H15ClF3N5O2S — CID 166929614

IUPAC5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESCc1ccc(S(=O)c2cnc3n2CCN(c2cn[nH]c(=O)c2Cl)C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5O2S/c1-10-2-3-13(11(6-10)18(20,21)22)30(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)
InChIKeyQHWLVBYPBKLXTM-UHFFFAOYSA-N
MW457.87 g/mol
LogP3.13
Rot. Bonds3

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

5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (PubChem CID 166929614) has the molecular formula C18H15ClF3N5O2S and a molecular weight of 457.87 g/mol. Its IUPAC name is 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
PubChem CID166929614
Molecular FormulaC18H15ClF3N5O2S
Molecular Weight457.87 g/mol
Exact Mass457.06
IUPAC Name5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESCc1ccc(S(=O)c2cnc3n2CCN(c2cn[nH]c(=O)c2Cl)C3)c(C(F)(F)F)c1
InChIInChI=1S/C18H15ClF3N5O2S/c1-10-2-3-13(11(6-10)18(20,21)22)30(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)
InChIKeyQHWLVBYPBKLXTM-UHFFFAOYSA-N
XLogP3.13
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-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]sulfinyl-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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one (CID 166929614) is 5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-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]sulfinyl-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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is Cc1ccc(S(=O)c2cnc3n2CCN(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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The InChIKey is QHWLVBYPBKLXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O2S/c1-10-2-3-13(11(6-10)18(20,21)22)30(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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-[4-methyl-2-(trifluoromethyl)phenyl]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one has a molecular weight of 457.87 g/mol, XLogP of 3.13, 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]sulfinyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 166929614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).