(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid

C13H9F3N2O2 — CID 82534659

IUPAC(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C(\c1cnn(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)11(6-12(19)20)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-8H,(H,19,20)/b11-6+
InChIKeySQVIDUPVVDMHKR-IZZDOVSWSA-N
MW282.22 g/mol
LogP2.90
Rot. Bonds3

About (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid

(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid (PubChem CID 82534659) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
PubChem CID82534659
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESO=C(O)/C=C(\c1cnn(-c2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C13H9F3N2O2/c14-13(15,16)11(6-12(19)20)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-8H,(H,19,20)/b11-6+
InChIKeySQVIDUPVVDMHKR-IZZDOVSWSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
2-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 54092453
(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 81470345
(1-phenylpyrazol-4-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 10757758
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25468256
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid (CID 82534659) is (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid is O=C(O)/C=C(\c1cnn(-c2ccccc2)c1)C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The InChIKey is SQVIDUPVVDMHKR-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c14-13(15,16)11(6-12(19)20)9-7-17-18(8-9)10-4-2-1-3-5-10/h1-8H,(H,19,20)/b11-6+.
What are the key properties of (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid?
(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid has a molecular weight of 282.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid is sourced from PubChem (CID 82534659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).