4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

C16H18F3N5O2 — CID 90460435

IUPAC4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN(CCN)Cc1ccnn1-c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-18(9-7-15)11-14-6-8-17-19(14)13-4-2-12(10-16)3-5-13;3-2(4,5)1(6)7/h2-6,8H,7,9,11,15H2,1H3;(H,6,7)
InChIKeyZSGQTMFFAKOGDA-UHFFFAOYSA-N
MW369.35 g/mol
LogP1.77
Rot. Bonds5

About 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid

4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 90460435) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID90460435
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCN(CCN)Cc1ccnn1-c1ccc(C#N)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17N5.C2HF3O2/c1-18(9-7-15)11-14-6-8-17-19(14)13-4-2-12(10-16)3-5-13;3-2(4,5)1(6)7/h2-6,8H,7,9,11,15H2,1H3;(H,6,7)
InChIKeyZSGQTMFFAKOGDA-UHFFFAOYSA-N
XLogP1.77
TPSA108.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(4-Cyanophenyl)-1H-pyrazol-5-yl]-N,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2-dihydropyridine-3-carboxamide
CID 17755151
6-[1-(4-Cyanophenyl)-1H-pyrazol-5-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazine-2-carboxamide
CID 68752099
6-(1-(4-cyanophenyl)-1H-pyrazol-5-yl)-N-ethyl-5-methyl-3-oxo-4-(3-(trifluoromethyl)phenyl)-3,4-dihydropyrazine-2-carboxamide
CID 24890141
N-[2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamoylamino]ethyl]acetamide
CID 48568427
6-[2-(4-Cyano-phenyl)-2H-pyrazol-3-yl]-5-methyl-3-oxo-4-(3-trifluoromethyl-phenyl)-3,4-dihydro-pyrazine-2-carboxylic acid methylamide
CID 24890140
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890312
6-[1-(4-Cyanophenyl)-1H-pyrazol-5-yl]-N,N,5-trimethyl-3-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazine-2-carboxamide
CID 24890313
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-cyclopropyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890314
2-[[6-[2-(4-Cyanophenyl)pyrazol-3-yl]-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carbonyl]amino]acetic acid
CID 24890489
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890664
2-methyl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]propanamide
CID 48542642
5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 58218044

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 90460435) is 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is CN(CCN)Cc1ccnn1-c1ccc(C#N)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is ZSGQTMFFAKOGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5.C2HF3O2/c1-18(9-7-15)11-14-6-8-17-19(14)13-4-2-12(10-16)3-5-13;3-2(4,5)1(6)7/h2-6,8H,7,9,11,15H2,1H3;(H,6,7).
What are the key properties of 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid?
4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 369.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-aminoethyl(methyl)amino]methyl]pyrazol-1-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).