4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid

C21H22N4O5S — CID 18711130

IUPAC4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid
SMILESNOCC1=NN(Cc2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H22N4O5S/c22-30-13-18-17(11-16-5-6-19(31-16)24-7-9-29-10-8-24)20(26)25(23-18)12-14-1-3-15(4-2-14)21(27)28/h1-6,11H,7-10,12-13,22H2,(H,27,28)/b17-11+
InChIKeyYJEHPLKSSUCIPT-GZTJUZNOSA-N
MW442.50 g/mol
LogP1.96
Rot. Bonds7

About 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid

4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid (PubChem CID 18711130) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid
PubChem CID18711130
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid
SMILESNOCC1=NN(Cc2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)s1
InChIInChI=1S/C21H22N4O5S/c22-30-13-18-17(11-16-5-6-19(31-16)24-7-9-29-10-8-24)20(26)25(23-18)12-14-1-3-15(4-2-14)21(27)28/h1-6,11H,7-10,12-13,22H2,(H,27,28)/b17-11+
InChIKeyYJEHPLKSSUCIPT-GZTJUZNOSA-N
XLogP1.96
TPSA117.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid (CID 18711130) is 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid is NOCC1=NN(Cc2ccc(C(=O)O)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid?
The InChIKey is YJEHPLKSSUCIPT-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H22N4O5S/c22-30-13-18-17(11-16-5-6-19(31-16)24-7-9-29-10-8-24)20(26)25(23-18)12-14-1-3-15(4-2-14)21(27)28/h1-6,11H,7-10,12-13,22H2,(H,27,28)/b17-11+.
What are the key properties of 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid?
4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid has a molecular weight of 442.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4E)-3-(aminooxymethyl)-4-[(5-morpholin-4-ylthiophen-2-yl)methylidene]-5-oxopyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 18711130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).