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

C23H16F2N2O4 — CID 155559844

IUPAC4-[(4Z)-4-[[5-[2-(difluoromethyl)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(-c2ccccc2C(F)F)o1
InChIInChI=1S/C23H16F2N2O4/c1-13-19(22(28)27(26-13)15-8-6-14(7-9-15)23(29)30)12-16-10-11-20(31-16)17-4-2-3-5-18(17)21(24)25/h2-12,21H,1H3,(H,29,30)/b19-12-
InChIKeyJRMRWNYTQKOBHT-UNOMPAQXSA-N
MW422.39 g/mol
LogP5.39
Rot. Bonds5

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

4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 155559844) has the molecular formula C23H16F2N2O4 and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID155559844
Molecular FormulaC23H16F2N2O4
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name4-[(4Z)-4-[[5-[2-(difluoromethyl)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(-c2ccccc2C(F)F)o1
InChIInChI=1S/C23H16F2N2O4/c1-13-19(22(28)27(26-13)15-8-6-14(7-9-15)23(29)30)12-16-10-11-20(31-16)17-4-2-3-5-18(17)21(24)25/h2-12,21H,1H3,(H,29,30)/b19-12-
InChIKeyJRMRWNYTQKOBHT-UNOMPAQXSA-N
XLogP5.39
TPSA83.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 55.39
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-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 155559844) is 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-[2-(difluoromethyl)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(-c2ccccc2C(F)F)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is JRMRWNYTQKOBHT-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H16F2N2O4/c1-13-19(22(28)27(26-13)15-8-6-14(7-9-15)23(29)30)12-16-10-11-20(31-16)17-4-2-3-5-18(17)21(24)25/h2-12,21H,1H3,(H,29,30)/b19-12-.
What are the key properties of 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 422.39 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-[2-(difluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155559844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).