4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C9H9F3N2O2 — CID 74687616

IUPAC4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCc1nn(C)cc1C(O)=CC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-5-6(4-14(2)13-5)7(15)3-8(16)9(10,11)12/h3-4,15H,1-2H3
InChIKeyPSUXEIBVHQLGNW-UHFFFAOYSA-N
MW234.18 g/mol
LogP1.76
Rot. Bonds2

About 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 74687616) has the molecular formula C9H9F3N2O2 and a molecular weight of 234.18 g/mol. Its IUPAC name is 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID74687616
Molecular FormulaC9H9F3N2O2
Molecular Weight234.18 g/mol
Exact Mass234.06
IUPAC Name4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCc1nn(C)cc1C(O)=CC(=O)C(F)(F)F
InChIInChI=1S/C9H9F3N2O2/c1-5-6(4-14(2)13-5)7(15)3-8(16)9(10,11)12/h3-4,15H,1-2H3
InChIKeyPSUXEIBVHQLGNW-UHFFFAOYSA-N
XLogP1.76
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.18
LogP ≤ 51.76
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 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 74687616) is 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is Cc1nn(C)cc1C(O)=CC(=O)C(F)(F)F.
What is the InChIKey of 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is PSUXEIBVHQLGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O2/c1-5-6(4-14(2)13-5)7(15)3-8(16)9(10,11)12/h3-4,15H,1-2H3.
What are the key properties of 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 234.18 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethylpyrazol-4-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 74687616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).