[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate

C18H15N3O4 — CID 46428948

IUPAC[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(12-24-18(23)15-10-11-19-21-15)20-14-8-4-5-9-16(14)25-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,21)(H,20,22)
InChIKeyPQMJTJVWWHXXSV-UHFFFAOYSA-N
MW337.34 g/mol
LogP3.00
Rot. Bonds6

About [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate

[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate (PubChem CID 46428948) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
PubChem CID46428948
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate
SMILESO=C(COC(=O)c1ccn[nH]1)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C18H15N3O4/c22-17(12-24-18(23)15-10-11-19-21-15)20-14-8-4-5-9-16(14)25-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,21)(H,20,22)
InChIKeyPQMJTJVWWHXXSV-UHFFFAOYSA-N
XLogP3.00
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-iodoanilino)-2-oxoethyl] 1H-pyrazole-5-carboxylate
CID 55646238
[2-oxo-2-(2-phenoxyanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203184
[2-oxo-2-(2-phenoxyanilino)ethyl] 5-nitrothiophene-2-carboxylate
CID 9364395
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2498230
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252
[2-oxo-2-(2-phenoxyanilino)ethyl] (E)-3-phenylprop-2-enoate
CID 7860923
N-(2-phenoxyphenyl)-2-phenylacetamide
CID 1121260
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-amino-4-methoxybenzoate
CID 71863645
4-O-ethyl 2-O-[2-oxo-2-(2-phenoxyanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508581
cis-[2-oxo-2-(2-phenoxyanilino)ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 2355096
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-oxochromene-2-carboxylate
CID 7968561
[2-oxo-2-(2-phenoxyanilino)ethyl] 3-fluoro-4-methoxybenzoate
CID 8702272

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate (CID 46428948) is [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate is O=C(COC(=O)c1ccn[nH]1)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate?
The InChIKey is PQMJTJVWWHXXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4/c22-17(12-24-18(23)15-10-11-19-21-15)20-14-8-4-5-9-16(14)25-13-6-2-1-3-7-13/h1-11H,12H2,(H,19,21)(H,20,22).
What are the key properties of [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate?
[2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenoxyanilino)ethyl] 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 46428948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).