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

C17H14ClF3N6O2 — CID 91956656

IUPAC[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14ClF3N6O2/c18-11-3-1-2-4-13(11)29-10-26-6-5-12(24-26)15(28)25-7-8-27-14(9-25)22-23-16(27)17(19,20)21/h1-6H,7-10H2
InChIKeyGARHBJOVYCZNQG-UHFFFAOYSA-N
MW426.79 g/mol
LogP2.84
Rot. Bonds4

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

[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 91956656) has the molecular formula C17H14ClF3N6O2 and a molecular weight of 426.79 g/mol. Its IUPAC name is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID91956656
Molecular FormulaC17H14ClF3N6O2
Molecular Weight426.79 g/mol
Exact Mass426.08
IUPAC Name[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C(c1ccn(COc2ccccc2Cl)n1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C17H14ClF3N6O2/c18-11-3-1-2-4-13(11)29-10-26-6-5-12(24-26)15(28)25-7-8-27-14(9-25)22-23-16(27)17(19,20)21/h1-6H,7-10H2
InChIKeyGARHBJOVYCZNQG-UHFFFAOYSA-N
XLogP2.84
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone with MolForge

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Related Compounds

tert-butyl 4-[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752610
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CID 19472452
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19472453
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 19472458
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-imidazol-1-ylmethanone
CID 35528279
(4-benzylpiperazin-1-yl)-[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazol-3-yl]methanone
CID 19290847
4-chloro-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 19618765
[1-[(4-fluorophenoxy)methyl]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 35326018
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-(phenoxymethyl)pyrazol-3-yl]methanone
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CID 4863104
1-[(2-chlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 91956656) is [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C(c1ccn(COc2ccccc2Cl)n1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is GARHBJOVYCZNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O2/c18-11-3-1-2-4-13(11)29-10-26-6-5-12(24-26)15(28)25-7-8-27-14(9-25)22-23-16(27)17(19,20)21/h1-6H,7-10H2.
What are the key properties of [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 426.79 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenoxy)methyl]pyrazol-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 91956656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).