(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one

C24H17F5N2O3 — CID 155516066

IUPAC(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1
InChIInChI=1S/C24H17F5N2O3/c1-11-6-17(18(7-12(11)2)24(27,28)29)21-5-4-15(34-21)10-16-13(3)30-31(23(16)33)14-8-19(25)22(32)20(26)9-14/h4-10,32H,1-3H3/b16-10-
InChIKeyOOLPYEGJCIWPCF-YBEGLDIGSA-N
MW476.40 g/mol
LogP6.37
Rot. Bonds3

About (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one

(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one (PubChem CID 155516066) has the molecular formula C24H17F5N2O3 and a molecular weight of 476.40 g/mol. Its IUPAC name is (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one
PubChem CID155516066
Molecular FormulaC24H17F5N2O3
Molecular Weight476.40 g/mol
Exact Mass476.12
IUPAC Name(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one
SMILESCC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1
InChIInChI=1S/C24H17F5N2O3/c1-11-6-17(18(7-12(11)2)24(27,28)29)21-5-4-15(34-21)10-16-13(3)30-31(23(16)33)14-8-19(25)22(32)20(26)9-14/h4-10,32H,1-3H3/b16-10-
InChIKeyOOLPYEGJCIWPCF-YBEGLDIGSA-N
XLogP6.37
TPSA66.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 56.37
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 (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one (CID 155516066) is (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one is CC1=NN(c2cc(F)c(O)c(F)c2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2C(F)(F)F)o1.
What is the InChIKey of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?
The InChIKey is OOLPYEGJCIWPCF-YBEGLDIGSA-N. The full InChI is InChI=1S/C24H17F5N2O3/c1-11-6-17(18(7-12(11)2)24(27,28)29)21-5-4-15(34-21)10-16-13(3)30-31(23(16)33)14-8-19(25)22(32)20(26)9-14/h4-10,32H,1-3H3/b16-10-.
What are the key properties of (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one?
(4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one has a molecular weight of 476.40 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,5-difluoro-4-hydroxyphenyl)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 155516066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).