(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one

C12H14F3N3O2 — CID 123967926

IUPAC(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one
SMILESC=N/C(=C/n1nc(CCO)cc1C(F)(F)F)CC(C)=O
InChIInChI=1S/C12H14F3N3O2/c1-8(20)5-10(16-2)7-18-11(12(13,14)15)6-9(17-18)3-4-19/h6-7,19H,2-5H2,1H3/b10-7+
InChIKeyGBSCCCPBAHFTRE-JXMROGBWSA-N
MW289.26 g/mol
LogP1.91
Rot. Bonds6

About (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one

(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one (PubChem CID 123967926) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one.

Molecular Properties

Compound Name(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one
PubChem CID123967926
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one
SMILESC=N/C(=C/n1nc(CCO)cc1C(F)(F)F)CC(C)=O
InChIInChI=1S/C12H14F3N3O2/c1-8(20)5-10(16-2)7-18-11(12(13,14)15)6-9(17-18)3-4-19/h6-7,19H,2-5H2,1H3/b10-7+
InChIKeyGBSCCCPBAHFTRE-JXMROGBWSA-N
XLogP1.91
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one?
The IUPAC name of (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one (CID 123967926) is (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one.
What is the SMILES notation for (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one?
The canonical SMILES for (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one is C=N/C(=C/n1nc(CCO)cc1C(F)(F)F)CC(C)=O.
What is the InChIKey of (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one?
The InChIKey is GBSCCCPBAHFTRE-JXMROGBWSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c1-8(20)5-10(16-2)7-18-11(12(13,14)15)6-9(17-18)3-4-19/h6-7,19H,2-5H2,1H3/b10-7+.
What are the key properties of (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one?
(E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one has a molecular weight of 289.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-(2-hydroxyethyl)-5-(trifluoromethyl)pyrazol-1-yl]-4-(methylideneamino)pent-4-en-2-one is sourced from PubChem (CID 123967926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).