(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine

C13H18F2N4O — CID 149146643

IUPAC(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine
SMILES[H]/N=C(/C=C(\C)N1CCOC[C@@H]1C)c1cn[nH]c1C(F)F
InChIInChI=1S/C13H18F2N4O/c1-8(19-3-4-20-7-9(19)2)5-11(16)10-6-17-18-12(10)13(14)15/h5-6,9,13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-5+,16-11-/t9-/m0/s1
InChIKeyRKPKIYKKCYDVHU-MZIBKQIHSA-N
MW284.31 g/mol
LogP2.34
Rot. Bonds4

About (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine

(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine (PubChem CID 149146643) has the molecular formula C13H18F2N4O and a molecular weight of 284.31 g/mol. Its IUPAC name is (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine
PubChem CID149146643
Molecular FormulaC13H18F2N4O
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine
SMILES[H]/N=C(/C=C(\C)N1CCOC[C@@H]1C)c1cn[nH]c1C(F)F
InChIInChI=1S/C13H18F2N4O/c1-8(19-3-4-20-7-9(19)2)5-11(16)10-6-17-18-12(10)13(14)15/h5-6,9,13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-5+,16-11-/t9-/m0/s1
InChIKeyRKPKIYKKCYDVHU-MZIBKQIHSA-N
XLogP2.34
TPSA65.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine?
The IUPAC name of (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine (CID 149146643) is (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine?
The canonical SMILES for (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine is [H]/N=C(/C=C(\C)N1CCOC[C@@H]1C)c1cn[nH]c1C(F)F.
What is the InChIKey of (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine?
The InChIKey is RKPKIYKKCYDVHU-MZIBKQIHSA-N. The full InChI is InChI=1S/C13H18F2N4O/c1-8(19-3-4-20-7-9(19)2)5-11(16)10-6-17-18-12(10)13(14)15/h5-6,9,13,16H,3-4,7H2,1-2H3,(H,17,18)/b8-5+,16-11-/t9-/m0/s1.
What are the key properties of (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine?
(E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine has a molecular weight of 284.31 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-[(3S)-3-methylmorpholin-4-yl]but-2-en-1-imine is sourced from PubChem (CID 149146643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).