4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate

C18H27F3N6O3 — CID 143705943

IUPAC4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate
SMILESCC1CC(=O)N(C2(CN=O)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.O
InChIInChI=1S/C18H25F3N6O2.H2O/c1-12-8-15(28)27(9-12)17(11-22-29)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;/h12-13H,2-11H2,1H3;1H2
InChIKeyLXWWFEOIGHCTPH-UHFFFAOYSA-N
MW432.45 g/mol
LogP1.60
Rot. Bonds4

About 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate

4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate (PubChem CID 143705943) has the molecular formula C18H27F3N6O3 and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate.

Molecular Properties

Compound Name4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate
PubChem CID143705943
Molecular FormulaC18H27F3N6O3
Molecular Weight432.45 g/mol
Exact Mass432.21
IUPAC Name4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate
SMILESCC1CC(=O)N(C2(CN=O)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.O
InChIInChI=1S/C18H25F3N6O2.H2O/c1-12-8-15(28)27(9-12)17(11-22-29)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;/h12-13H,2-11H2,1H3;1H2
InChIKeyLXWWFEOIGHCTPH-UHFFFAOYSA-N
XLogP1.60
TPSA115.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate with MolForge

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Related Compounds

formic acid;4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
CID 69041112
4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
CID 69041113
formic acid;3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
CID 69094908
1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one
CID 70293943
4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride
CID 71184350
1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride
CID 89350335
1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;uranium
CID 158474746
3-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
CID 69094909
4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one
CID 143705944

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate?
The IUPAC name of 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate (CID 143705943) is 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate.
What is the SMILES notation for 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate?
The canonical SMILES for 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate is CC1CC(=O)N(C2(CN=O)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.O.
What is the InChIKey of 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate?
The InChIKey is LXWWFEOIGHCTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2.H2O/c1-12-8-15(28)27(9-12)17(11-22-29)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;/h12-13H,2-11H2,1H3;1H2.
What are the key properties of 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate?
4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate has a molecular weight of 432.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate is sourced from PubChem (CID 143705943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).