[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate

C16H15N3O3 — CID 8549687

IUPAC[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc[nH]1
InChIInChI=1S/C16H15N3O3/c20-15(11-22-16(21)14-7-4-9-17-14)19-10-8-13(18-19)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2
InChIKeyAGYZKOGSXGHLSR-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.81
Rot. Bonds4

About [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate

[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate (PubChem CID 8549687) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate
PubChem CID8549687
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate
SMILESO=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc[nH]1
InChIInChI=1S/C16H15N3O3/c20-15(11-22-16(21)14-7-4-9-17-14)19-10-8-13(18-19)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2
InChIKeyAGYZKOGSXGHLSR-UHFFFAOYSA-N
XLogP1.81
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
Ethyl 3-ethyl-1H-pyrrole-2-carboxylate
CID 597427
Ethyl 4-methyl-1H-pyrrole-2-carboxylate
CID 643361
methyl 4-phenyl-1H-pyrrole-2-carboxylate
CID 11593641
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Pyridine-2-carboxylic acid m-tolylcarbamoyl-methyl ester
CID 1088745

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate?
The IUPAC name of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate (CID 8549687) is [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate is O=C(OCC(=O)N1CCC(c2ccccc2)=N1)c1ccc[nH]1.
What is the InChIKey of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate?
The InChIKey is AGYZKOGSXGHLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c20-15(11-22-16(21)14-7-4-9-17-14)19-10-8-13(18-19)12-5-2-1-3-6-12/h1-7,9,17H,8,10-11H2.
What are the key properties of [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate?
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 8549687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).