[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate

C21H21N3O5 — CID 8899939

IUPAC[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate
SMILESCCCc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O5/c1-2-6-14-11-19(24(23-14)15-7-4-3-5-8-15)22-20(27)13-29-21(28)17-10-9-16(25)12-18(17)26/h3-5,7-12,25-26H,2,6,13H2,1H3,(H,22,27)
InChIKeyDIZJYWQYLFUPAM-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.03
Rot. Bonds7

About [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate

[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate (PubChem CID 8899939) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate
PubChem CID8899939
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate
SMILESCCCc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O5/c1-2-6-14-11-19(24(23-14)15-7-4-3-5-8-15)22-20(27)13-29-21(28)17-10-9-16(25)12-18(17)26/h3-5,7-12,25-26H,2,6,13H2,1H3,(H,22,27)
InChIKeyDIZJYWQYLFUPAM-UHFFFAOYSA-N
XLogP3.03
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate (CID 8899939) is [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate is CCCc1cc(NC(=O)COC(=O)c2ccc(O)cc2O)n(-c2ccccc2)n1.
What is the InChIKey of [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate?
The InChIKey is DIZJYWQYLFUPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-2-6-14-11-19(24(23-14)15-7-4-3-5-8-15)22-20(27)13-29-21(28)17-10-9-16(25)12-18(17)26/h3-5,7-12,25-26H,2,6,13H2,1H3,(H,22,27).
What are the key properties of [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate?
[2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1-phenyl-3-propylpyrazol-5-yl)amino]ethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 8899939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).