(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

C21H15F3N2O4 — CID 141462163

IUPAC(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(O)c(O)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4/c1-12(27)2-8-18(28)17-11-16(13-3-9-19(29)20(30)10-13)25-26(17)15-6-4-14(5-7-15)21(22,23)24/h2-11,29-30H,1H3/b8-2-
InChIKeyCKWOKARWUOBYEV-WAPJZHGLSA-N
MW416.36 g/mol
LogP4.30
Rot. Bonds5

About (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (PubChem CID 141462163) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
PubChem CID141462163
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
SMILESCC(=O)/C=C\C(=O)c1cc(-c2ccc(O)c(O)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N2O4/c1-12(27)2-8-18(28)17-11-16(13-3-9-19(29)20(30)10-13)25-26(17)15-6-4-14(5-7-15)21(22,23)24/h2-11,29-30H,1H3/b8-2-
InChIKeyCKWOKARWUOBYEV-WAPJZHGLSA-N
XLogP4.30
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The IUPAC name of (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (CID 141462163) is (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The canonical SMILES for (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is CC(=O)/C=C\C(=O)c1cc(-c2ccc(O)c(O)c2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
The InChIKey is CKWOKARWUOBYEV-WAPJZHGLSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c1-12(27)2-8-18(28)17-11-16(13-3-9-19(29)20(30)10-13)25-26(17)15-6-4-14(5-7-15)21(22,23)24/h2-11,29-30H,1H3/b8-2-.
What are the key properties of (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?
(Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione has a molecular weight of 416.36 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-(3,4-dihydroxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 141462163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).