1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one

C8H7F3N2O2 — CID 74816101

IUPAC1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one
SMILESCn1ccc(C(O)=CC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-13-3-2-5(12-13)6(14)4-7(15)8(9,10)11/h2-4,14H,1H3
InChIKeySKDWCPXVHRSKRQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.45
Rot. Bonds2

About 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one

1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one (PubChem CID 74816101) has the molecular formula C8H7F3N2O2 and a molecular weight of 220.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one
PubChem CID74816101
Molecular FormulaC8H7F3N2O2
Molecular Weight220.15 g/mol
Exact Mass220.05
IUPAC Name1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one
SMILESCn1ccc(C(O)=CC(=O)C(F)(F)F)n1
InChIInChI=1S/C8H7F3N2O2/c1-13-3-2-5(12-13)6(14)4-7(15)8(9,10)11/h2-4,14H,1H3
InChIKeySKDWCPXVHRSKRQ-UHFFFAOYSA-N
XLogP1.45
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one?
The IUPAC name of 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one (CID 74816101) is 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one is Cn1ccc(C(O)=CC(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one?
The InChIKey is SKDWCPXVHRSKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2/c1-13-3-2-5(12-13)6(14)4-7(15)8(9,10)11/h2-4,14H,1H3.
What are the key properties of 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one?
1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one has a molecular weight of 220.15 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-hydroxy-4-(1-methylpyrazol-3-yl)but-3-en-2-one is sourced from PubChem (CID 74816101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).