1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

C18H22N4O3 — CID 155516380

IUPAC1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccccc2-n2cccn2)C1
InChIInChI=1S/C18H22N4O3/c23-18(24)16-6-3-9-21(14-16)11-12-25-20-13-15-5-1-2-7-17(15)22-10-4-8-19-22/h1-2,4-5,7-8,10,13,16H,3,6,9,11-12,14H2,(H,23,24)/b20-13+
InChIKeyHIELEYYSSNZACD-DEDYPNTBSA-N
MW342.40 g/mol
LogP2.02
Rot. Bonds7

About 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155516380) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155516380
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2ccccc2-n2cccn2)C1
InChIInChI=1S/C18H22N4O3/c23-18(24)16-6-3-9-21(14-16)11-12-25-20-13-15-5-1-2-7-17(15)22-10-4-8-19-22/h1-2,4-5,7-8,10,13,16H,3,6,9,11-12,14H2,(H,23,24)/b20-13+
InChIKeyHIELEYYSSNZACD-DEDYPNTBSA-N
XLogP2.02
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155516380) is 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2ccccc2-n2cccn2)C1.
What is the InChIKey of 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is HIELEYYSSNZACD-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-18(24)16-6-3-9-21(14-16)11-12-25-20-13-15-5-1-2-7-17(15)22-10-4-8-19-22/h1-2,4-5,7-8,10,13,16H,3,6,9,11-12,14H2,(H,23,24)/b20-13+.
What are the key properties of 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-(2-pyrazol-1-ylphenyl)methylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155516380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).