5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid

C23H15ClN2O5S — CID 154983288

IUPAC5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1
InChIInChI=1S/C23H15ClN2O5S/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyJZCOBVLNEHARSO-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.27
Rot. Bonds5

About 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid

5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid (PubChem CID 154983288) has the molecular formula C23H15ClN2O5S and a molecular weight of 466.90 g/mol. Its IUPAC name is 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid
PubChem CID154983288
Molecular FormulaC23H15ClN2O5S
Molecular Weight466.90 g/mol
Exact Mass466.04
IUPAC Name5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1
InChIInChI=1S/C23H15ClN2O5S/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31)
InChIKeyJZCOBVLNEHARSO-UHFFFAOYSA-N
XLogP5.27
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.27
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

3-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 50883755
2-chloro-5-[(4Z)-3-methyl-4-[(5-methylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 97465870
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
2-chloro-5-[5-[(E)-[1-(3-chlorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 5342377
5-[5-[[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 75072849
3-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1015879
3-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 5395422
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397
2-chloro-5-[(4E)-4-[(2-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135615657
2-chloro-5-[4-[(2-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 1253034
3-[(4E)-4-(furan-2-ylmethylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 98063700
2-chloro-5-[(4Z)-4-[(3-iodophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 50886767

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid (CID 154983288) is 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)s1.
What is the InChIKey of 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid?
The InChIKey is JZCOBVLNEHARSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN2O5S/c1-12-17(21(27)26(25-12)15-4-2-3-14(9-15)22(28)29)11-16-6-8-20(32-16)13-5-7-19(24)18(10-13)23(30)31/h2-11H,1H3,(H,28,29)(H,30,31).
What are the key properties of 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid?
5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid has a molecular weight of 466.90 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[1-(3-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]thiophen-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 154983288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).