(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

C15H10F6N4O6 — CID 137265583

IUPAC(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(CC(F)(F)F)C(=O)/C1=C/C=C\c1c(C(=O)O)[nH]n(CC(F)(F)F)c1=O
InChIInChI=1S/C15H10F6N4O6/c16-14(17,18)4-24-10(26)6(8(22-24)12(28)29)2-1-3-7-9(13(30)31)23-25(11(7)27)5-15(19,20)21/h1-3,22H,4-5H2,(H,28,29)(H,30,31)/b2-1-,7-3+
InChIKeyFYNVRPHWKVCWNA-AFCKVHGPSA-N
MW456.26 g/mol
LogP1.22
Rot. Bonds6

About (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid

(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (PubChem CID 137265583) has the molecular formula C15H10F6N4O6 and a molecular weight of 456.26 g/mol. Its IUPAC name is (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
PubChem CID137265583
Molecular FormulaC15H10F6N4O6
Molecular Weight456.26 g/mol
Exact Mass456.05
IUPAC Name(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
SMILESO=C(O)C1=NN(CC(F)(F)F)C(=O)/C1=C/C=C\c1c(C(=O)O)[nH]n(CC(F)(F)F)c1=O
InChIInChI=1S/C15H10F6N4O6/c16-14(17,18)4-24-10(26)6(8(22-24)12(28)29)2-1-3-7-9(13(30)31)23-25(11(7)27)5-15(19,20)21/h1-3,22H,4-5H2,(H,28,29)(H,30,31)/b2-1-,7-3+
InChIKeyFYNVRPHWKVCWNA-AFCKVHGPSA-N
XLogP1.22
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.26
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The IUPAC name of (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid (CID 137265583) is (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The canonical SMILES for (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is O=C(O)C1=NN(CC(F)(F)F)C(=O)/C1=C/C=C\c1c(C(=O)O)[nH]n(CC(F)(F)F)c1=O.
What is the InChIKey of (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
The InChIKey is FYNVRPHWKVCWNA-AFCKVHGPSA-N. The full InChI is InChI=1S/C15H10F6N4O6/c16-14(17,18)4-24-10(26)6(8(22-24)12(28)29)2-1-3-7-9(13(30)31)23-25(11(7)27)5-15(19,20)21/h1-3,22H,4-5H2,(H,28,29)(H,30,31)/b2-1-,7-3+.
What are the key properties of (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid?
(4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid has a molecular weight of 456.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(Z)-3-[5-carboxy-3-oxo-2-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enylidene]-5-oxo-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 137265583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).