4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane

C31H26FN3O5 — CID 165087693

IUPAC4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
SMILESC.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)o1
InChIInChI=1S/C30H22FN3O5.CH4/c1-18-26(29(36)34(33-18)24-12-8-22(9-13-24)30(37)38)16-25-14-15-27(39-25)20-4-6-21(7-5-20)28(35)32-17-19-2-10-23(31)11-3-19;/h2-16H,17H2,1H3,(H,32,35)(H,37,38);1H4/b26-16-;
InChIKeyWDYFQDSTEJSYSQ-JCCIBZBCSA-N
MW539.56 g/mol
LogP6.16
Rot. Bonds7

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

4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane (PubChem CID 165087693) has the molecular formula C31H26FN3O5 and a molecular weight of 539.56 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
PubChem CID165087693
Molecular FormulaC31H26FN3O5
Molecular Weight539.56 g/mol
Exact Mass539.19
IUPAC Name4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane
SMILESC.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)o1
InChIInChI=1S/C30H22FN3O5.CH4/c1-18-26(29(36)34(33-18)24-12-8-22(9-13-24)30(37)38)16-25-14-15-27(39-25)20-4-6-21(7-5-20)28(35)32-17-19-2-10-23(31)11-3-19;/h2-16H,17H2,1H3,(H,32,35)(H,37,38);1H4/b26-16-;
InChIKeyWDYFQDSTEJSYSQ-JCCIBZBCSA-N
XLogP6.16
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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
N-[(4-fluorophenyl)methyl]-2-methyl-5-[5-[(Z)-[3-methyl-5-oxo-1-(3-prop-1-en-2-ylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzamide
CID 142548378
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
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-(4-acetylphenyl)furan-2-yl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 124650791
4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 7266464
5-bromo-2-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 21214203
(4E)-2-(3-chlorophenyl)-4-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-5-methylpyrazol-3-one
CID 5290943
prop-2-enyl 3-[5-[[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 2939329
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane?
The IUPAC name of 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane (CID 165087693) is 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane.
What is the SMILES notation for 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane?
The canonical SMILES for 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane is C.CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane?
The InChIKey is WDYFQDSTEJSYSQ-JCCIBZBCSA-N. The full InChI is InChI=1S/C30H22FN3O5.CH4/c1-18-26(29(36)34(33-18)24-12-8-22(9-13-24)30(37)38)16-25-14-15-27(39-25)20-4-6-21(7-5-20)28(35)32-17-19-2-10-23(31)11-3-19;/h2-16H,17H2,1H3,(H,32,35)(H,37,38);1H4/b26-16-;.
What are the key properties of 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane?
4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane has a molecular weight of 539.56 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[5-[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid;methane is sourced from PubChem (CID 165087693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).