[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium

C13H11F3N7+ — CID 123757833

IUPAC[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium
SMILESC#[N+]c1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC
InChIInChI=1S/C13H11F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h2,4-5,7H,3,6H2,1H3/q+1
InChIKeyAPHNRGGAJYKOBX-UHFFFAOYSA-N
MW322.27 g/mol
LogP2.87
Rot. Bonds3

About [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium

[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium (PubChem CID 123757833) has the molecular formula C13H11F3N7+ and a molecular weight of 322.27 g/mol. Its IUPAC name is [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium.

Molecular Properties

Compound Name[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium
PubChem CID123757833
Molecular FormulaC13H11F3N7+
Molecular Weight322.27 g/mol
Exact Mass322.10
IUPAC Name[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium
SMILESC#[N+]c1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC
InChIInChI=1S/C13H11F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h2,4-5,7H,3,6H2,1H3/q+1
InChIKeyAPHNRGGAJYKOBX-UHFFFAOYSA-N
XLogP2.87
TPSA65.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
5-Cyclopropyl-3-[(1-propan-2-ylpyrazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
CID 70695149
2-N-(1-methylpyrazol-4-yl)-6-N-(4,4,4-trifluorobutyl)-7H-purine-2,6-diamine
CID 162647682
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468857
6-Tert-butyl-4-(3-fluoro-2,5-dihydropyrrol-1-yl)-1-[(3-methyltriazol-4-yl)methyl]pyrazolo[5,4-d]pyrimidine
CID 85468858
9-methyl-2-N-(1-methylpyrazol-4-yl)-6-N-(2,2,2-trifluoroethyl)purine-2,6-diamine
CID 162669140
4-(2,3-dimethyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 86774436
9-methyl-N-[(1-pyrazol-1-ylcyclopropyl)methyl]purin-6-amine
CID 136575184
N-[6-amino-9-ethyl-8-[4-(trifluoromethyl)pyrazol-1-yl]purin-2-yl]-2,2-dimethylpropanamide
CID 17954046
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-2-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-2H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71576037

Frequently Asked Questions

What is the IUPAC name of [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium?
The IUPAC name of [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium (CID 123757833) is [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium.
What is the SMILES notation for [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium?
The canonical SMILES for [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium is C#[N+]c1ncnc2c1nc(-c1cnn(CC(F)(F)F)c1)n2CC.
What is the InChIKey of [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium?
The InChIKey is APHNRGGAJYKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N7/c1-3-23-11(8-4-20-22(5-8)6-13(14,15)16)21-9-10(17-2)18-7-19-12(9)23/h2,4-5,7H,3,6H2,1H3/q+1.
What are the key properties of [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium?
[9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium has a molecular weight of 322.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-ethyl-8-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]purin-6-yl]-methylidyneazanium is sourced from PubChem (CID 123757833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).