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

C18H15ClF3N5O — CID 166929570

IUPAC5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCn3c(cnc3Cc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H15ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(10-26)8-23-15(27)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8-9H,5-7,10H2,(H,25,28)
InChIKeyNHCFDLUSRUTTEE-UHFFFAOYSA-N
MW409.80 g/mol
LogP3.25
Rot. Bonds3

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

5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one (PubChem CID 166929570) has the molecular formula C18H15ClF3N5O and a molecular weight of 409.80 g/mol. Its IUPAC name is 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
PubChem CID166929570
Molecular FormulaC18H15ClF3N5O
Molecular Weight409.80 g/mol
Exact Mass409.09
IUPAC Name5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCn3c(cnc3Cc3ccccc3C(F)(F)F)C2)c1Cl
InChIInChI=1S/C18H15ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(10-26)8-23-15(27)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8-9H,5-7,10H2,(H,25,28)
InChIKeyNHCFDLUSRUTTEE-UHFFFAOYSA-N
XLogP3.25
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.80
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one (CID 166929570) is 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCn3c(cnc3Cc3ccccc3C(F)(F)F)C2)c1Cl.
What is the InChIKey of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one?
The InChIKey is NHCFDLUSRUTTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N5O/c19-16-14(9-24-25-17(16)28)26-5-6-27-12(10-26)8-23-15(27)7-11-3-1-2-4-13(11)18(20,21)22/h1-4,8-9H,5-7,10H2,(H,25,28).
What are the key properties of 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one has a molecular weight of 409.80 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 166929570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).