2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

C23H16N2O6 — CID 30135276

IUPAC2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H16N2O6/c1-13-19(21(26)25(24-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-18(17)23(29)30/h2-12H,1H3,(H,27,28)(H,29,30)/b19-12-
InChIKeyPXALIRMCEIDKBV-UNOMPAQXSA-N
MW416.39 g/mol
LogP4.15
Rot. Bonds5

About 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 30135276) has the molecular formula C23H16N2O6 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
PubChem CID30135276
Molecular FormulaC23H16N2O6
Molecular Weight416.39 g/mol
Exact Mass416.10
IUPAC Name2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1
InChIInChI=1S/C23H16N2O6/c1-13-19(21(26)25(24-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-18(17)23(29)30/h2-12H,1H3,(H,27,28)(H,29,30)/b19-12-
InChIKeyPXALIRMCEIDKBV-UNOMPAQXSA-N
XLogP4.15
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 54.15
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-[(4-{[(4E)-5-Oxo-1-phenyl-3-propyl-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}phenoxy)methyl]benzoic acid
CID 16194028
methyl 3-[4-[[3-(furan-2-yl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
CID 139443010
4-[(4Z)-4-[[5-[4,5-dimethyl-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 155512236
4-[(4Z)-3-methyl-5-oxo-4-[[5-(3-oxo-1,2-dihydroinden-4-yl)furan-2-yl]methylidene]pyrazol-1-yl]benzoic acid
CID 155537172
5-bromo-2-(5-{[(4Z)-1-(3-carboxyphenyl)-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-4-ylidene]methyl}furan-2-yl)benzoic acid
CID 5499839
4-({4-[(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 5736415
methyl 2-{5-[(5-oxo-1,3-diphenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]-2-furyl}benzoate
CID 5736973
5-(4-{[5-(4-carboxyphenyl)-2-furyl]methylene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-2-chlorobenzoic acid
CID 6185045
3-{4-[3-(2-furyl)-2-propenylidene]-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl}benzoic acid
CID 9549698
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
CID 1016023
3-[4-({5-[3-(methoxycarbonyl)phenyl]-2-furyl}methylene)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5345928
3-[(4Z)-3-methyl-4-{[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5346779

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid (CID 30135276) is 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccccc2C(=O)O)o1.
What is the InChIKey of 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
The InChIKey is PXALIRMCEIDKBV-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H16N2O6/c1-13-19(21(26)25(24-13)15-6-4-5-14(11-15)22(27)28)12-16-9-10-20(31-16)17-7-2-3-8-18(17)23(29)30/h2-12H,1H3,(H,27,28)(H,29,30)/b19-12-.
What are the key properties of 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid?
2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 416.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 30135276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).