ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate

C22H22N2O7 — CID 15991392

IUPACethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O7/c1-5-30-22(26)16-13-19(24(23-16)15-9-7-6-8-10-15)31-21(25)14-11-17(27-2)20(29-4)18(12-14)28-3/h6-13H,5H2,1-4H3
InChIKeyKXUVHPOFEVVOCQ-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.29
Rot. Bonds8

About ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate

ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate (PubChem CID 15991392) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
PubChem CID15991392
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Nameethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n1
InChIInChI=1S/C22H22N2O7/c1-5-30-22(26)16-13-19(24(23-16)15-9-7-6-8-10-15)31-21(25)14-11-17(27-2)20(29-4)18(12-14)28-3/h6-13H,5H2,1-4H3
InChIKeyKXUVHPOFEVVOCQ-UHFFFAOYSA-N
XLogP3.29
TPSA98.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3-ethoxycarbonyl-1-phenylpyrazol-5-yl) pyridine-3-carboxylate
CID 3246769
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 6-oxo-1-phenyl-4-[(3,4,5-trimethoxybenzoyl)amino]pyridazine-3-carboxylate
CID 16839258
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
(4-ethoxycarbonyl-2-methoxyphenyl) 3,4,5-trimethoxybenzoate
CID 7311951
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 3,4,5-trimethoxybenzoate
CID 55397114
ethyl 5-(acetyloxymethyl)-1-phenylpyrazole-3-carboxylate
CID 170872121
[1-phenyl-5-(3,4,5-trimethoxyphenyl)pyrazol-3-yl] benzoate
CID 141317691
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
1-(5-methoxy-1-phenylpyrazol-3-yl)ethanone
CID 90129522
3-(3-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
CID 135330912

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate?
The IUPAC name of ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate (CID 15991392) is ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate is CCOC(=O)c1cc(OC(=O)c2cc(OC)c(OC)c(OC)c2)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate?
The InChIKey is KXUVHPOFEVVOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-5-30-22(26)16-13-19(24(23-16)15-9-7-6-8-10-15)31-21(25)14-11-17(27-2)20(29-4)18(12-14)28-3/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate?
ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-(3,4,5-trimethoxybenzoyl)oxypyrazole-3-carboxylate is sourced from PubChem (CID 15991392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).