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

C18H16ClF3N6O — CID 123501627

IUPAC7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC1Cn2c(nnc2-c2ccn(C)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6O/c1-10-8-28-15(13-6-7-26(2)25-13)23-24-16(28)17(29)27(10)9-11-4-3-5-12(14(11)19)18(20,21)22/h3-7,10H,8-9H2,1-2H3
InChIKeyDDJJWFQUITWZDJ-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.40
Rot. Bonds3

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

7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 123501627) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID123501627
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCC1Cn2c(nnc2-c2ccn(C)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C18H16ClF3N6O/c1-10-8-28-15(13-6-7-26(2)25-13)23-24-16(28)17(29)27(10)9-11-4-3-5-12(14(11)19)18(20,21)22/h3-7,10H,8-9H2,1-2H3
InChIKeyDDJJWFQUITWZDJ-UHFFFAOYSA-N
XLogP3.40
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 123501627) is 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is CC1Cn2c(nnc2-c2ccn(C)n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is DDJJWFQUITWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c1-10-8-28-15(13-6-7-26(2)25-13)23-24-16(28)17(29)27(10)9-11-4-3-5-12(14(11)19)18(20,21)22/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 424.81 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 123501627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).