2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid

C15H17N3O3S — CID 119242498

IUPAC2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O3S/c19-14(16-6-7-22-11-15(20)21)8-12-9-17-18(10-12)13-4-2-1-3-5-13/h1-5,9-10H,6-8,11H2,(H,16,19)(H,20,21)
InChIKeyOCAZZYDPIFDDMO-UHFFFAOYSA-N
MW319.39 g/mol
LogP1.35
Rot. Bonds8

About 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid

2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid (PubChem CID 119242498) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
PubChem CID119242498
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
SMILESO=C(O)CSCCNC(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C15H17N3O3S/c19-14(16-6-7-22-11-15(20)21)8-12-9-17-18(10-12)13-4-2-1-3-5-13/h1-5,9-10H,6-8,11H2,(H,16,19)(H,20,21)
InChIKeyOCAZZYDPIFDDMO-UHFFFAOYSA-N
XLogP1.35
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
2-(1-phenylpyrazol-4-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 47036694
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1-phenylpyrazol-4-yl)propanamide
CID 18288048
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-(2-methylphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]acetamide
CID 134000703
2-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylacetamide
CID 18152814
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
CID 16787671
3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 43332175
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 51982797

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid (CID 119242498) is 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid is O=C(O)CSCCNC(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
The InChIKey is OCAZZYDPIFDDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c19-14(16-6-7-22-11-15(20)21)8-12-9-17-18(10-12)13-4-2-1-3-5-13/h1-5,9-10H,6-8,11H2,(H,16,19)(H,20,21).
What are the key properties of 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid?
2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 119242498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).