4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C30H23ClFN3O5 — CID 138498352

IUPAC4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]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(-c2ccc(Cl)c(C(O)NCc3ccc(F)cc3)c2)o1
InChIInChI=1S/C30H23ClFN3O5/c1-17-24(29(37)35(34-17)22-9-4-19(5-10-22)30(38)39)15-23-11-13-27(40-23)20-6-12-26(31)25(14-20)28(36)33-16-18-2-7-21(32)8-3-18/h2-15,28,33,36H,16H2,1H3,(H,38,39)/b24-15-
InChIKeyYFPPVGLTQMTZBH-IWIPYMOSSA-N
MW559.98 g/mol
LogP6.02
Rot. Bonds8

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

4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 138498352) has the molecular formula C30H23ClFN3O5 and a molecular weight of 559.98 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID138498352
Molecular FormulaC30H23ClFN3O5
Molecular Weight559.98 g/mol
Exact Mass559.13
IUPAC Name4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]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(-c2ccc(Cl)c(C(O)NCc3ccc(F)cc3)c2)o1
InChIInChI=1S/C30H23ClFN3O5/c1-17-24(29(37)35(34-17)22-9-4-19(5-10-22)30(38)39)15-23-11-13-27(40-23)20-6-12-26(31)25(14-20)28(36)33-16-18-2-7-21(32)8-3-18/h2-15,28,33,36H,16H2,1H3,(H,38,39)/b24-15-
InChIKeyYFPPVGLTQMTZBH-IWIPYMOSSA-N
XLogP6.02
TPSA115.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.98
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
CID 165087693
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
4-[(4Z)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2293309
4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-oxo-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 2919525
4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 158380041
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
4-[(4E)-4-[[5-(2-ethyl-1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1265935
(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-5-methyl-2-(4-methylphenyl)pyrazol-3-one
CID 6521159
4-[3-methyl-5-oxo-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 1304739
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 138498352) is 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]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(-c2ccc(Cl)c(C(O)NCc3ccc(F)cc3)c2)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is YFPPVGLTQMTZBH-IWIPYMOSSA-N. The full InChI is InChI=1S/C30H23ClFN3O5/c1-17-24(29(37)35(34-17)22-9-4-19(5-10-22)30(38)39)15-23-11-13-27(40-23)20-6-12-26(31)25(14-20)28(36)33-16-18-2-7-21(32)8-3-18/h2-15,28,33,36H,16H2,1H3,(H,38,39)/b24-15-.
What are the key properties of 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 559.98 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-[4-chloro-3-[[(4-fluorophenyl)methylamino]-hydroxymethyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 138498352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).