2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

C14H14N4O5 — CID 6084449

IUPAC2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\NC(=O)CC1=NNC(=O)C1
InChIInChI=1S/C14H14N4O5/c19-12(5-10-6-13(20)18-16-10)17-15-7-9-3-1-2-4-11(9)23-8-14(21)22/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20)(H,21,22)/b15-7-
InChIKeyOJDCYTFULHXIHJ-CHHVJCJISA-N
MW318.29 g/mol
LogP-0.13
Rot. Bonds7

About 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6084449) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6084449
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N\NC(=O)CC1=NNC(=O)C1
InChIInChI=1S/C14H14N4O5/c19-12(5-10-6-13(20)18-16-10)17-15-7-9-3-1-2-4-11(9)23-8-14(21)22/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20)(H,21,22)/b15-7-
InChIKeyOJDCYTFULHXIHJ-CHHVJCJISA-N
XLogP-0.13
TPSA129.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

N-[(2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 677125
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 677743
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 135699718
2-[2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104421
2-[2-[(E)-[[2-(4-bromonaphthalen-1-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5344196
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 6163721
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(5-oxo-1,4-dihydropyrazol-3-yl)acetamide
CID 136904961
2-[2-[[[2-(2-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1244956
2-[2-[(E)-[[2-(3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6910990
2-[2-[(E)-[[2-(naphthalen-1-ylamino)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 44725851
2-[2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 805205
2-[2-[[[2-(2,3-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 1104419

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6084449) is 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N\NC(=O)CC1=NNC(=O)C1.
What is the InChIKey of 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is OJDCYTFULHXIHJ-CHHVJCJISA-N. The full InChI is InChI=1S/C14H14N4O5/c19-12(5-10-6-13(20)18-16-10)17-15-7-9-3-1-2-4-11(9)23-8-14(21)22/h1-4,7H,5-6,8H2,(H,17,19)(H,18,20)(H,21,22)/b15-7-.
What are the key properties of 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 318.29 g/mol, XLogP of -0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-[[2-(5-oxo-1,4-dihydropyrazol-3-yl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6084449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).