sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate

C18H12N3NaO5 — CID 59077397

IUPACsodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate
SMILESNc1ccc(C=C2C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(=O)O)cc1.[Na+]
InChIInChI=1S/C18H13N3O5.Na/c19-12-5-1-10(2-6-12)9-14-15(18(25)26)20-21(16(14)22)13-7-3-11(4-8-13)17(23)24;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyXJXQDXZENVMICM-UHFFFAOYSA-M
MW373.30 g/mol
LogP-2.49
Rot. Bonds4

About sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate

sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate (PubChem CID 59077397) has the molecular formula C18H12N3NaO5 and a molecular weight of 373.30 g/mol. Its IUPAC name is sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate
PubChem CID59077397
Molecular FormulaC18H12N3NaO5
Molecular Weight373.30 g/mol
Exact Mass373.07
IUPAC Namesodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate
SMILESNc1ccc(C=C2C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(=O)O)cc1.[Na+]
InChIInChI=1S/C18H13N3O5.Na/c19-12-5-1-10(2-6-12)9-14-15(18(25)26)20-21(16(14)22)13-7-3-11(4-8-13)17(23)24;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1
InChIKeyXJXQDXZENVMICM-UHFFFAOYSA-M
XLogP-2.49
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
4-[(4Z)-4-[(4-bromophenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7256414
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
heptakis(4-aminobenzoate);manganese
CID 101030419
(4E)-4-[[(4R)-3-carboxy-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 7053700
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
sodium (Z)-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methanolate
CID 59051004
(4E)-5-methyl-2-(4-methylphenyl)-4-[(4-methylphenyl)methylidene]pyrazol-3-one
CID 913688
4-[(4Z)-4-[(4-imidazol-1-ylphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 143349105
4-[[4-[4-(2,2-diphenylethenyl)phenyl]-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indol-7-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76790818
4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate?
The IUPAC name of sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate (CID 59077397) is sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate.
What is the SMILES notation for sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate?
The canonical SMILES for sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate is Nc1ccc(C=C2C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(=O)O)cc1.[Na+].
What is the InChIKey of sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate?
The InChIKey is XJXQDXZENVMICM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13N3O5.Na/c19-12-5-1-10(2-6-12)9-14-15(18(25)26)20-21(16(14)22)13-7-3-11(4-8-13)17(23)24;/h1-9H,19H2,(H,23,24)(H,25,26);/q;+1/p-1.
What are the key properties of sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate?
sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate has a molecular weight of 373.30 g/mol, XLogP of -2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[(4-aminophenyl)methylidene]-3-carboxy-5-oxopyrazol-1-yl]benzoate is sourced from PubChem (CID 59077397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).