ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C21H24N4O6 — CID 168564663

IUPACethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1C
InChIInChI=1S/C21H24N4O6/c1-4-31-21(29)16-11-22-25(13(16)2)15-7-5-14(6-8-15)23-18-17(20(28)30-3)12-24(9-10-26)19(18)27/h5-8,11,23,26H,4,9-10,12H2,1-3H3
InChIKeySUTCLPUQYWWJLN-UHFFFAOYSA-N
MW428.45 g/mol
LogP1.03
Rot. Bonds8

About ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 168564663) has the molecular formula C21H24N4O6 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID168564663
Molecular FormulaC21H24N4O6
Molecular Weight428.45 g/mol
Exact Mass428.17
IUPAC Nameethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1C
InChIInChI=1S/C21H24N4O6/c1-4-31-21(29)16-11-22-25(13(16)2)15-7-5-14(6-8-15)23-18-17(20(28)30-3)12-24(9-10-26)19(18)27/h5-8,11,23,26H,4,9-10,12H2,1-3H3
InChIKeySUTCLPUQYWWJLN-UHFFFAOYSA-N
XLogP1.03
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
methyl 4-[4-[3-(1-ethyl-5-methylpyrazol-4-yl)pyrazol-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562837
methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(triazol-1-yl)anilino]-2H-pyrrole-3-carboxylate
CID 168561876
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565064
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
ethyl 2-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 168563518
methyl 4-[4-[(4-chloropyrazol-1-yl)methyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563188
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-propylsulfanylanilino)-2H-pyrrole-3-carboxylate
CID 168565175

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 168564663) is ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC3=C(C(=O)OC)CN(CCO)C3=O)cc2)c1C.
What is the InChIKey of ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is SUTCLPUQYWWJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6/c1-4-31-21(29)16-11-22-25(13(16)2)15-7-5-14(6-8-15)23-18-17(20(28)30-3)12-24(9-10-26)19(18)27/h5-8,11,23,26H,4,9-10,12H2,1-3H3.
What are the key properties of ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 168564663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).