ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate

C19H16N2O4 — CID 1251498

IUPACethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H16N2O4/c1-2-24-19(23)16-13-17(21(20-16)15-11-7-4-8-12-15)25-18(22)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyIAJOGIUVBHPQQF-UHFFFAOYSA-N
MW336.35 g/mol
LogP3.27
Rot. Bonds5

About ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate

ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate (PubChem CID 1251498) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate
PubChem CID1251498
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Nameethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIInChI=1S/C19H16N2O4/c1-2-24-19(23)16-13-17(21(20-16)15-11-7-4-8-12-15)25-18(22)14-9-5-3-6-10-14/h3-13H,2H2,1H3
InChIKeyIAJOGIUVBHPQQF-UHFFFAOYSA-N
XLogP3.27
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate (CID 1251498) is ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2ccccc2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is IAJOGIUVBHPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c1-2-24-19(23)16-13-17(21(20-16)15-11-7-4-8-12-15)25-18(22)14-9-5-3-6-10-14/h3-13H,2H2,1H3.
What are the key properties of ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate?
ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzoyloxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 1251498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).