ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C19H20N4O5 — CID 168559674

IUPACethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1C
InChIInChI=1S/C19H20N4O5/c1-3-28-19(27)15-11-20-23(12(15)2)14-6-4-13(5-7-14)21-16-10-17(25)22(8-9-24)18(16)26/h4-7,10-11,21,24H,3,8-9H2,1-2H3
InChIKeyLXFOSCOKECXWGX-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.01
Rot. Bonds7

About ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 168559674) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID168559674
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Nameethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1C
InChIInChI=1S/C19H20N4O5/c1-3-28-19(27)15-11-20-23(12(15)2)14-6-4-13(5-7-14)21-16-10-17(25)22(8-9-24)18(16)26/h4-7,10-11,21,24H,3,8-9H2,1-2H3
InChIKeyLXFOSCOKECXWGX-UHFFFAOYSA-N
XLogP1.01
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 168559674) is ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC3=CC(=O)N(CCO)C3=O)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is LXFOSCOKECXWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-3-28-19(27)15-11-20-23(12(15)2)14-6-4-13(5-7-14)21-16-10-17(25)22(8-9-24)18(16)26/h4-7,10-11,21,24H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 168559674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).