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

C17H14ClF3N6O — CID 66599291

IUPAC[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1ccc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIInChI=1S/C17H14ClF3N6O/c1-25-6-5-12(24-25)15-23-22-13-9-26(7-8-27(13)15)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-6H,7-9H2,1H3
InChIKeyBFSHGXDGHRLHHV-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.01
Rot. Bonds2

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

[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 66599291) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID66599291
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESCn1ccc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1
InChIInChI=1S/C17H14ClF3N6O/c1-25-6-5-12(24-25)15-23-22-13-9-26(7-8-27(13)15)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-6H,7-9H2,1H3
InChIKeyBFSHGXDGHRLHHV-UHFFFAOYSA-N
XLogP3.01
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 66599291) is [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is Cn1ccc(-c2nnc3n2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3)n1.
What is the InChIKey of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is BFSHGXDGHRLHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-25-6-5-12(24-25)15-23-22-13-9-26(7-8-27(13)15)16(28)10-3-2-4-11(14(10)18)17(19,20)21/h2-6H,7-9H2,1H3.
What are the key properties of [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 410.79 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-(trifluoromethyl)phenyl]-[3-(1-methylpyrazol-3-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 66599291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).