4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one

C11H14F3N3O — CID 4777488

IUPAC4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one
SMILESCCn1nccc1CNC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-3-17-9(4-5-16-17)7-15-8(2)6-10(18)11(12,13)14/h4-6,15H,3,7H2,1-2H3
InChIKeyCCERSVZNSVBKMZ-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.03
Rot. Bonds5

About 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one

4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one (PubChem CID 4777488) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one.

Molecular Properties

Compound Name4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one
PubChem CID4777488
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one
SMILESCCn1nccc1CNC(C)=CC(=O)C(F)(F)F
InChIInChI=1S/C11H14F3N3O/c1-3-17-9(4-5-16-17)7-15-8(2)6-10(18)11(12,13)14/h4-6,15H,3,7H2,1-2H3
InChIKeyCCERSVZNSVBKMZ-UHFFFAOYSA-N
XLogP2.03
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one?
The IUPAC name of 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one (CID 4777488) is 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one.
What is the SMILES notation for 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one?
The canonical SMILES for 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one is CCn1nccc1CNC(C)=CC(=O)C(F)(F)F.
What is the InChIKey of 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one?
The InChIKey is CCERSVZNSVBKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-3-17-9(4-5-16-17)7-15-8(2)6-10(18)11(12,13)14/h4-6,15H,3,7H2,1-2H3.
What are the key properties of 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one?
4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one has a molecular weight of 261.25 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethylpyrazol-3-yl)methylamino]-1,1,1-trifluoropent-3-en-2-one is sourced from PubChem (CID 4777488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).