(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid

C19H12F3N3O3 — CID 141462160

IUPAC(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)13-1-3-14(4-2-13)25-16(17(26)5-6-18(27)28)11-15(24-25)12-7-9-23-10-8-12/h1-11H,(H,27,28)/b6-5+
InChIKeyMCHXRPZAGBIWOS-AATRIKPKSA-N
MW387.32 g/mol
LogP3.78
Rot. Bonds5

About (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid

(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid (PubChem CID 141462160) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid
PubChem CID141462160
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)13-1-3-14(4-2-13)25-16(17(26)5-6-18(27)28)11-15(24-25)12-7-9-23-10-8-12/h1-11H,(H,27,28)/b6-5+
InChIKeyMCHXRPZAGBIWOS-AATRIKPKSA-N
XLogP3.78
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
CID 141462147
N-[4-[5-[(Z)-4-oxopent-2-enoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]acetamide
CID 141462200
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
1-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethanone
CID 115093201
3-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 7797396
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3341823
1,3-diphenyl-N-[(1R)-1-pyridin-4-ylethyl]pyrazole-5-carboxamide
CID 40551886
3-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
CID 118855476
acetic acid;4-(trifluoromethyl)pyridine;hydrobromide
CID 174739301
N-[5-(pyridine-4-carbonylamino)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]pyridine-4-carboxamide
CID 146650001
4-oxo-4-[2-[4-(trifluoromethyl)benzoyl]hydrazinyl]but-2-enoic acid
CID 123154414
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-5-carboxamide
CID 16549700

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid (CID 141462160) is (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)c1cc(-c2ccncc2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid?
The InChIKey is MCHXRPZAGBIWOS-AATRIKPKSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)13-1-3-14(4-2-13)25-16(17(26)5-6-18(27)28)11-15(24-25)12-7-9-23-10-8-12/h1-11H,(H,27,28)/b6-5+.
What are the key properties of (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid?
(E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid has a molecular weight of 387.32 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[3-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]but-2-enoic acid is sourced from PubChem (CID 141462160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).