1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide

C14H20F3N7O — CID 70705811

IUPAC1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C14H20F3N7O/c1-9(7-24-12(14(15,16)17)5-10(2)21-24)6-19-13(25)11-8-23(4-3-18)22-20-11/h5,8-9H,3-4,6-7,18H2,1-2H3,(H,19,25)
InChIKeyVHGUBTYVPQMYPP-UHFFFAOYSA-N
MW359.36 g/mol
LogP0.83
Rot. Bonds7

About 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide

1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide (PubChem CID 70705811) has the molecular formula C14H20F3N7O and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide
PubChem CID70705811
Molecular FormulaC14H20F3N7O
Molecular Weight359.36 g/mol
Exact Mass359.17
IUPAC Name1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn(CCN)nn2)n1
InChIInChI=1S/C14H20F3N7O/c1-9(7-24-12(14(15,16)17)5-10(2)21-24)6-19-13(25)11-8-23(4-3-18)22-20-11/h5,8-9H,3-4,6-7,18H2,1-2H3,(H,19,25)
InChIKeyVHGUBTYVPQMYPP-UHFFFAOYSA-N
XLogP0.83
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-2-pyrazinecarboxamide
CID 2225214
N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide
CID 56892131
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)triazole-4-carboxamide
CID 70712427
1-(2-aminoethyl)-N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide dihydrochloride
CID 70719528
1-(2-aminoethyl)-N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
CID 70721024
N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide
CID 70757272
[4-[2-(3,5-Dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(1-methyltriazol-4-yl)methanone
CID 71790602
N-cyclopentyl-4-({[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]carbonyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 17025340
1-ethyl-5-methyl-N-{2-methyl-3-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1H-pyrazole-4-carboxamide
CID 50965350
N-[2-(1-methylpyrazol-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 75456921
N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
CID 118781482
N-[5-(Aminocarbonyl)-1-methyl-1H-pyrazol-4-YL]-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768469

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide (CID 70705811) is 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide is Cc1cc(C(F)(F)F)n(CC(C)CNC(=O)c2cn(CCN)nn2)n1.
What is the InChIKey of 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide?
The InChIKey is VHGUBTYVPQMYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N7O/c1-9(7-24-12(14(15,16)17)5-10(2)21-24)6-19-13(25)11-8-23(4-3-18)22-20-11/h5,8-9H,3-4,6-7,18H2,1-2H3,(H,19,25).
What are the key properties of 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide?
1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide has a molecular weight of 359.36 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[2-methyl-3-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]propyl]triazole-4-carboxamide is sourced from PubChem (CID 70705811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).