ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine

C13H18F3N3 — CID 143061894

IUPACethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1n[nH]c(C(F)(F)F)c1C.CC
InChIInChI=1S/C11H12F3N3.C2H6/c1-4-6-8(15-5-2)9-7(3)10(17-16-9)11(12,13)14;1-2/h4-6H,2H2,1,3H3,(H,16,17);1-2H3/b6-4-,15-8+;
InChIKeyTUUIIWFOZQUIMV-XYOKHZBNSA-N
MW273.30 g/mol
LogP4.27
Rot. Bonds3

About ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine

ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine (PubChem CID 143061894) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine.

Molecular Properties

Compound Nameethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine
PubChem CID143061894
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Nameethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine
SMILESC=C/N=C(\C=C/C)c1n[nH]c(C(F)(F)F)c1C.CC
InChIInChI=1S/C11H12F3N3.C2H6/c1-4-6-8(15-5-2)9-7(3)10(17-16-9)11(12,13)14;1-2/h4-6H,2H2,1,3H3,(H,16,17);1-2H3/b6-4-,15-8+;
InChIKeyTUUIIWFOZQUIMV-XYOKHZBNSA-N
XLogP4.27
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine with MolForge

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Related Compounds

(2E)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N,2-dimethylbut-2-en-1-amine
CID 50978581
N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 50979543
(2S)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4,4,4-trifluorobutan-2-amine
CID 95225503
3-(trifluoromethyl)-4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[d]pyrazole
CID 42643488
5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazole
CID 13956734
5-methyl-4-propyl-3-(trifluoromethyl)-1H-pyrazole
CID 21618541
5-pentyl-4-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole
CID 67645115
4,5-dimethyl-3-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 122632522
3-tert-butyl-4-ethyl-5-(trifluoromethyl)-1H-pyrazole
CID 124185450
4-methyl-3-propan-2-yl-5-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 132123120
3-butan-2-yl-5-(difluoromethyl)-4-methyl-1H-pyrazole
CID 132123121
4-(2-fluoropent-4-en-2-yl)-5-(trifluoromethyl)-1H-pyrazole
CID 134466370

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine?
The IUPAC name of ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine (CID 143061894) is ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine.
What is the SMILES notation for ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine?
The canonical SMILES for ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine is C=C/N=C(\C=C/C)c1n[nH]c(C(F)(F)F)c1C.CC.
What is the InChIKey of ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine?
The InChIKey is TUUIIWFOZQUIMV-XYOKHZBNSA-N. The full InChI is InChI=1S/C11H12F3N3.C2H6/c1-4-6-8(15-5-2)9-7(3)10(17-16-9)11(12,13)14;1-2/h4-6H,2H2,1,3H3,(H,16,17);1-2H3/b6-4-,15-8+;.
What are the key properties of ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine?
ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine has a molecular weight of 273.30 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-ethenyl-1-[4-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-en-1-imine is sourced from PubChem (CID 143061894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).