4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C25H19F3N2O4 — CID 155512236

IUPAC4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1
InChIInChI=1S/C25H19F3N2O4/c1-13-10-20(21(11-14(13)2)25(26,27)28)22-9-8-18(34-22)12-19-15(3)29-30(23(19)31)17-6-4-16(5-7-17)24(32)33/h4-12H,1-3H3,(H,32,33)/b19-12-
InChIKeyFFJNABOYNPFYLA-UNOMPAQXSA-N
MW468.43 g/mol
LogP6.09
Rot. Bonds4

About 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 155512236) has the molecular formula C25H19F3N2O4 and a molecular weight of 468.43 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID155512236
Molecular FormulaC25H19F3N2O4
Molecular Weight468.43 g/mol
Exact Mass468.13
IUPAC Name4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1
InChIInChI=1S/C25H19F3N2O4/c1-13-10-20(21(11-14(13)2)25(26,27)28)22-9-8-18(34-22)12-19-15(3)29-30(23(19)31)17-6-4-16(5-7-17)24(32)33/h4-12H,1-3H3,(H,32,33)/b19-12-
InChIKeyFFJNABOYNPFYLA-UNOMPAQXSA-N
XLogP6.09
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.43
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 155512236) is 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is FFJNABOYNPFYLA-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H19F3N2O4/c1-13-10-20(21(11-14(13)2)25(26,27)28)22-9-8-18(34-22)12-19-15(3)29-30(23(19)31)17-6-4-16(5-7-17)24(32)33/h4-12H,1-3H3,(H,32,33)/b19-12-.
What are the key properties of 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 468.43 g/mol, XLogP of 6.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155512236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).