[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C18H16ClF3N6O — CID 91956845

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C18H16ClF3N6O/c1-11-15-24-25-17(18(20,21)22)28(15)7-6-27(11)16(29)13-4-2-12(3-5-13)9-26-10-14(19)8-23-26/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyMJJJISSGSAHYJQ-UHFFFAOYSA-N
MW424.81 g/mol
LogP3.41
Rot. Bonds3

About [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956845) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956845
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C18H16ClF3N6O/c1-11-15-24-25-17(18(20,21)22)28(15)7-6-27(11)16(29)13-4-2-12(3-5-13)9-26-10-14(19)8-23-26/h2-5,8,10-11H,6-7,9H2,1H3
InChIKeyMJJJISSGSAHYJQ-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-5-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]pyridin-2-one
CID 91957010
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 35323177
[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-pyrazin-2-ylmethanone
CID 91957043
[5-(aminomethyl)pyrazolo[1,5-a]pyridin-3-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166299513
[5-(4-methylphenoxy)furan-2-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956984
1-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
CID 91956898
[2-(diethylamino)-6-methylpyrimidin-4-yl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 91956947
[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 91956917
(4-chlorophenyl)-[8-methyl-3-(5-methylfuran-2-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 122587702
1-[3-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 91956997
[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 86275208
[(8R)-3,8-dimethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-phenylmethanone
CID 169036001

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956845) is [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is CC1c2nnc(C(F)(F)F)n2CCN1C(=O)c1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MJJJISSGSAHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c1-11-15-24-25-17(18(20,21)22)28(15)7-6-27(11)16(29)13-4-2-12(3-5-13)9-26-10-14(19)8-23-26/h2-5,8,10-11H,6-7,9H2,1H3.
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 424.81 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]phenyl]-[8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).