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

C30H22ClN3O5 — CID 158380041

IUPAC4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]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)Nc3cccc(C)c3)c2)o1
InChIInChI=1S/C30H22ClN3O5/c1-17-4-3-5-21(14-17)32-28(35)25-15-20(8-12-26(25)31)27-13-11-23(39-27)16-24-18(2)33-34(29(24)36)22-9-6-19(7-10-22)30(37)38/h3-16H,1-2H3,(H,32,35)(H,37,38)/b24-16-
InChIKeyNPALSOJRTSCGOG-JLPGSUDCSA-N
MW539.98 g/mol
LogP6.67
Rot. Bonds6

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

4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 158380041) has the molecular formula C30H22ClN3O5 and a molecular weight of 539.98 g/mol. Its IUPAC name is 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID158380041
Molecular FormulaC30H22ClN3O5
Molecular Weight539.98 g/mol
Exact Mass539.12
IUPAC Name4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]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)Nc3cccc(C)c3)c2)o1
InChIInChI=1S/C30H22ClN3O5/c1-17-4-3-5-21(14-17)32-28(35)25-15-20(8-12-26(25)31)27-13-11-23(39-27)16-24-18(2)33-34(29(24)36)22-9-6-19(7-10-22)30(37)38/h3-16H,1-2H3,(H,32,35)(H,37,38)/b24-16-
InChIKeyNPALSOJRTSCGOG-JLPGSUDCSA-N
XLogP6.67
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.98
LogP ≤ 56.67
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

5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
2-chloro-5-[(4Z)-4-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5343286
2-chloro-5-[5-[(Z)-[1-(4-ethoxycarbonylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5434011
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
(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
prop-2-enyl 2-chloro-5-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 50883825
methyl 2-chloro-4-[5-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]furan-2-yl]benzoate
CID 126002830
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[[5-(3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 50884279
4-[4-[[5-(1,3-dioxoisoindol-5-yl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1278105
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

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 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) is 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]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-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]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)Nc3cccc(C)c3)c2)o1.
What is the InChIKey of 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is NPALSOJRTSCGOG-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H22ClN3O5/c1-17-4-3-5-21(14-17)32-28(35)25-15-20(8-12-26(25)31)27-13-11-23(39-27)16-24-18(2)33-34(29(24)36)22-9-6-19(7-10-22)30(37)38/h3-16H,1-2H3,(H,32,35)(H,37,38)/b24-16-.
What are the key properties of 4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-4-[[5-[4-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 539.98 g/mol, XLogP of 6.67, 6 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-chloro-3-[(3-methylphenyl)carbamoyl]phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 158380041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).