ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate

C21H20N2O6 — CID 15991393

IUPACethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2ccc(OC)c(OC)c2)n(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O6/c1-4-28-21(25)16-13-19(23(22-16)15-8-6-5-7-9-15)29-20(24)14-10-11-17(26-2)18(12-14)27-3/h5-13H,4H2,1-3H3
InChIKeyYMGILTLQBQYZTF-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.29
Rot. Bonds7

About ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate

ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate (PubChem CID 15991393) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate
PubChem CID15991393
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Nameethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2ccc(OC)c(OC)c2)n(-c2ccccc2)n1
InChIInChI=1S/C21H20N2O6/c1-4-28-21(25)16-13-19(23(22-16)15-8-6-5-7-9-15)29-20(24)14-10-11-17(26-2)18(12-14)27-3/h5-13H,4H2,1-3H3
InChIKeyYMGILTLQBQYZTF-UHFFFAOYSA-N
XLogP3.29
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate (CID 15991393) is ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2ccc(OC)c(OC)c2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
The InChIKey is YMGILTLQBQYZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-4-28-21(25)16-13-19(23(22-16)15-8-6-5-7-9-15)29-20(24)14-10-11-17(26-2)18(12-14)27-3/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate?
ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate has a molecular weight of 396.40 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3,4-dimethoxybenzoyl)oxy-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 15991393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).