ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate

C15H16N2O4 — CID 170872121

IUPACethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)n(-c2ccccc2)n1
InChIInChI=1S/C15H16N2O4/c1-3-20-15(19)14-9-13(10-21-11(2)18)17(16-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyPUYZVNVYPNSJHF-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.11
Rot. Bonds5

About ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate

ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 170872121) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
PubChem CID170872121
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Nameethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(COC(C)=O)n(-c2ccccc2)n1
InChIInChI=1S/C15H16N2O4/c1-3-20-15(19)14-9-13(10-21-11(2)18)17(16-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3
InChIKeyPUYZVNVYPNSJHF-UHFFFAOYSA-N
XLogP2.11
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate (CID 170872121) is ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(COC(C)=O)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is PUYZVNVYPNSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-3-20-15(19)14-9-13(10-21-11(2)18)17(16-14)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate?
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 170872121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).