3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

C25H19N3O5 — CID 71833130

IUPAC3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESNC(=O)COc1ccccc1C=C1C(=O)N(c2cccc(C(=O)O)c2)N=C1c1ccccc1
InChIInChI=1S/C25H19N3O5/c26-22(29)15-33-21-12-5-4-9-17(21)14-20-23(16-7-2-1-3-8-16)27-28(24(20)30)19-11-6-10-18(13-19)25(31)32/h1-14H,15H2,(H2,26,29)(H,31,32)
InChIKeyZKLMCRXCQICAHE-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.08
Rot. Bonds7

About 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid

3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (PubChem CID 71833130) has the molecular formula C25H19N3O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
PubChem CID71833130
Molecular FormulaC25H19N3O5
Molecular Weight441.44 g/mol
Exact Mass441.13
IUPAC Name3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
SMILESNC(=O)COc1ccccc1C=C1C(=O)N(c2cccc(C(=O)O)c2)N=C1c1ccccc1
InChIInChI=1S/C25H19N3O5/c26-22(29)15-33-21-12-5-4-9-17(21)14-20-23(16-7-2-1-3-8-16)27-28(24(20)30)19-11-6-10-18(13-19)25(31)32/h1-14H,15H2,(H2,26,29)(H,31,32)
InChIKeyZKLMCRXCQICAHE-UHFFFAOYSA-N
XLogP3.08
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.08
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-[(4E)-4-[(2-hydroxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 136877524
(4Z)-2,5-diphenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 126086220
(4E)-4-[(2-hexoxyphenyl)methylidene]-2,5-diphenylpyrazol-3-one
CID 5290582
3-[(4Z)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 135628075
3-[(4Z)-4-[(2-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid
CID 6166722
3-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616446
2-[2-(carboxymethoxy)-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 162663057
2-[2-(carboxymethoxy)-4-[(Z)-[1-(3-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]phenoxy]acetic acid
CID 162668748
2-[2-bromo-4-[(Z)-(5-oxo-1,3-diphenylpyrazol-4-ylidene)methyl]phenoxy]acetic acid
CID 126098723
3-[(4Z)-4-[[2-(4-methylphenoxy)phenyl]methylidene]-5-oxo-3-propan-2-ylpyrazol-1-yl]benzoic acid
CID 11848252
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126094397
3-[(4E)-4-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5441780

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid (CID 71833130) is 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is NC(=O)COc1ccccc1C=C1C(=O)N(c2cccc(C(=O)O)c2)N=C1c1ccccc1.
What is the InChIKey of 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
The InChIKey is ZKLMCRXCQICAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5/c26-22(29)15-33-21-12-5-4-9-17(21)14-20-23(16-7-2-1-3-8-16)27-28(24(20)30)19-11-6-10-18(13-19)25(31)32/h1-14H,15H2,(H2,26,29)(H,31,32).
What are the key properties of 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid?
3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid has a molecular weight of 441.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(2-amino-2-oxoethoxy)phenyl]methylidene]-5-oxo-3-phenylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 71833130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).