(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide

C16H19F3N4O — CID 128625396

IUPAC(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
SMILESCCn1ncc(NC(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-2-23-14(16(17,18)19)13(6-20-23)21-15(24)22-7-11-9-3-4-10(5-9)12(11)8-22/h3-4,6,9-12H,2,5,7-8H2,1H3,(H,21,24)/t9?,10?,11-,12+
InChIKeyJDTKJUITSYRYQX-CAODYFQJSA-N
MW340.35 g/mol
LogP3.21
Rot. Bonds2

About (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide

(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide (PubChem CID 128625396) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide.

Molecular Properties

Compound Name(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
PubChem CID128625396
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide
SMILESCCn1ncc(NC(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1C(F)(F)F
InChIInChI=1S/C16H19F3N4O/c1-2-23-14(16(17,18)19)13(6-20-23)21-15(24)22-7-11-9-3-4-10(5-9)12(11)8-22/h3-4,6,9-12H,2,5,7-8H2,1H3,(H,21,24)/t9?,10?,11-,12+
InChIKeyJDTKJUITSYRYQX-CAODYFQJSA-N
XLogP3.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]carbamoylamino]cyclobutane-1-carboxylic acid
CID 154781408
1-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-3-[(2-methyloxan-2-yl)methyl]urea
CID 138025214
4-chloro-1-ethyl-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]pyrrole-2-carboxamide
CID 146106273
N-(1-ethyl-2-oxo-3-pyridinyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-4-carboxamide
CID 128790712
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589366
[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97026187
3-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-1-methyl-1-[(6-oxo-1H-pyridin-2-yl)methyl]urea
CID 138025211
3-(dimethylamino)-N-[5-ethyl-1-(2-methylpropyl)pyrazol-4-yl]azetidine-1-carboxamide
CID 75505198
N-(1-butyl-5-methylpyrazol-4-yl)-3-(2-hydroxypropan-2-yl)azetidine-1-carboxamide
CID 136542623
2-[4-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248051
(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 124576619
3-[[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]sulfamoyl]-2-methylbenzoic acid
CID 132972483

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The IUPAC name of (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide (CID 128625396) is (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide.
What is the SMILES notation for (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The canonical SMILES for (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide is CCn1ncc(NC(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)c1C(F)(F)F.
What is the InChIKey of (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
The InChIKey is JDTKJUITSYRYQX-CAODYFQJSA-N. The full InChI is InChI=1S/C16H19F3N4O/c1-2-23-14(16(17,18)19)13(6-20-23)21-15(24)22-7-11-9-3-4-10(5-9)12(11)8-22/h3-4,6,9-12H,2,5,7-8H2,1H3,(H,21,24)/t9?,10?,11-,12+.
What are the key properties of (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide?
(2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-N-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-4-carboxamide is sourced from PubChem (CID 128625396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).