ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate

C14H14N2O3 — CID 137462677

IUPACethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1cccc(-n2cccn2)c1
InChIInChI=1S/C14H14N2O3/c1-2-18-14(17)13-12(19-13)10-5-3-6-11(9-10)16-8-4-7-15-16/h3-9,12-13H,2H2,1H3
InChIKeyRQNPWUUKVNZKQC-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.88
Rot. Bonds4

About ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate

ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate (PubChem CID 137462677) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate
PubChem CID137462677
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1c1cccc(-n2cccn2)c1
InChIInChI=1S/C14H14N2O3/c1-2-18-14(17)13-12(19-13)10-5-3-6-11(9-10)16-8-4-7-15-16/h3-9,12-13H,2H2,1H3
InChIKeyRQNPWUUKVNZKQC-UHFFFAOYSA-N
XLogP1.88
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate?
The IUPAC name of ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate (CID 137462677) is ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate is CCOC(=O)C1OC1c1cccc(-n2cccn2)c1.
What is the InChIKey of ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate?
The InChIKey is RQNPWUUKVNZKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-2-18-14(17)13-12(19-13)10-5-3-6-11(9-10)16-8-4-7-15-16/h3-9,12-13H,2H2,1H3.
What are the key properties of ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate?
ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-pyrazol-1-ylphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 137462677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).