(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one

C24H18ClF3N2O2 — CID 6113620

IUPAC(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C24H18ClF3N2O2/c1-2-6-21-18(23(31)30(29-21)16-7-4-3-5-8-16)14-17-10-12-22(32-17)15-9-11-20(25)19(13-15)24(26,27)28/h3-5,7-14H,2,6H2,1H3/b18-14-
InChIKeyBPFIHYGULFIWRK-JXAWBTAJSA-N
MW458.87 g/mol
LogP7.21
Rot. Bonds5

About (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one

(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one (PubChem CID 6113620) has the molecular formula C24H18ClF3N2O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
PubChem CID6113620
Molecular FormulaC24H18ClF3N2O2
Molecular Weight458.87 g/mol
Exact Mass458.10
IUPAC Name(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one
SMILESCCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1
InChIInChI=1S/C24H18ClF3N2O2/c1-2-6-21-18(23(31)30(29-21)16-7-4-3-5-8-16)14-17-10-12-22(32-17)15-9-11-20(25)19(13-15)24(26,27)28/h3-5,7-14H,2,6H2,1H3/b18-14-
InChIKeyBPFIHYGULFIWRK-JXAWBTAJSA-N
XLogP7.21
TPSA45.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.87
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one?
The IUPAC name of (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one (CID 6113620) is (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one is CCCC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1.
What is the InChIKey of (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one?
The InChIKey is BPFIHYGULFIWRK-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H18ClF3N2O2/c1-2-6-21-18(23(31)30(29-21)16-7-4-3-5-8-16)14-17-10-12-22(32-17)15-9-11-20(25)19(13-15)24(26,27)28/h3-5,7-14H,2,6H2,1H3/b18-14-.
What are the key properties of (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one?
(4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one has a molecular weight of 458.87 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-2-phenyl-5-propylpyrazol-3-one is sourced from PubChem (CID 6113620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).