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

C23H15ClN2O6 — CID 6185045

IUPAC5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-6-8-19(24)18(10-15)23(30)31)11-16-7-9-20(32-16)13-2-4-14(5-3-13)22(28)29/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11-
InChIKeyGPVXIJOQCXDNIU-BOPFTXTBSA-N
MW450.83 g/mol
LogP4.80
Rot. Bonds5

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

5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (PubChem CID 6185045) has the molecular formula C23H15ClN2O6 and a molecular weight of 450.83 g/mol. Its IUPAC name is 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
PubChem CID6185045
Molecular FormulaC23H15ClN2O6
Molecular Weight450.83 g/mol
Exact Mass450.06
IUPAC Name5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIInChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-6-8-19(24)18(10-15)23(30)31)11-16-7-9-20(32-16)13-2-4-14(5-3-13)22(28)29/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11-
InChIKeyGPVXIJOQCXDNIU-BOPFTXTBSA-N
XLogP4.80
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.83
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid (CID 6185045) is 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1.
What is the InChIKey of 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
The InChIKey is GPVXIJOQCXDNIU-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H15ClN2O6/c1-12-17(21(27)26(25-12)15-6-8-19(24)18(10-15)23(30)31)11-16-7-9-20(32-16)13-2-4-14(5-3-13)22(28)29/h2-11H,1H3,(H,28,29)(H,30,31)/b17-11-.
What are the key properties of 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid?
5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid has a molecular weight of 450.83 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4Z)-4-[[5-(4-carboxyphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 6185045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).