(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine

C12H15F3N4O — CID 145403085

IUPAC(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine
SMILES[H]/N=C(\C=C(/C)N1CCOCC1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c1-8(19-2-4-20-5-3-19)6-10(16)9-7-17-18-11(9)12(13,14)15/h6-7,16H,2-5H2,1H3,(H,17,18)/b8-6+,16-10+
InChIKeySCBBWCVXCCNMQI-XOBDNCQPSA-N
MW288.27 g/mol
LogP2.03
Rot. Bonds3

About (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine

(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine (PubChem CID 145403085) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine
PubChem CID145403085
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine
SMILES[H]/N=C(\C=C(/C)N1CCOCC1)c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c1-8(19-2-4-20-5-3-19)6-10(16)9-7-17-18-11(9)12(13,14)15/h6-7,16H,2-5H2,1H3,(H,17,18)/b8-6+,16-10+
InChIKeySCBBWCVXCCNMQI-XOBDNCQPSA-N
XLogP2.03
TPSA65.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine?
The IUPAC name of (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine (CID 145403085) is (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine?
The canonical SMILES for (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine is [H]/N=C(\C=C(/C)N1CCOCC1)c1cn[nH]c1C(F)(F)F.
What is the InChIKey of (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine?
The InChIKey is SCBBWCVXCCNMQI-XOBDNCQPSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-8(19-2-4-20-5-3-19)6-10(16)9-7-17-18-11(9)12(13,14)15/h6-7,16H,2-5H2,1H3,(H,17,18)/b8-6+,16-10+.
What are the key properties of (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine?
(E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine has a molecular weight of 288.27 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-morpholin-4-yl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]but-2-en-1-imine is sourced from PubChem (CID 145403085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).