ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate

C21H21N3O6 — CID 19455347

IUPACethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc(COc2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C21H21N3O6/c1-4-28-21(27)17-11-22-24(3)19(17)23-20(26)18-10-9-16(30-18)12-29-15-7-5-14(6-8-15)13(2)25/h5-11H,4,12H2,1-3H3,(H,23,26)
InChIKeyWTZKXBIFIAIFLM-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.22
Rot. Bonds8

About ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19455347) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID19455347
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccc(COc2ccc(C(C)=O)cc2)o1
InChIInChI=1S/C21H21N3O6/c1-4-28-21(27)17-11-22-24(3)19(17)23-20(26)18-10-9-16(30-18)12-29-15-7-5-14(6-8-15)13(2)25/h5-11H,4,12H2,1-3H3,(H,23,26)
InChIKeyWTZKXBIFIAIFLM-UHFFFAOYSA-N
XLogP3.22
TPSA112.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-methyl-5-[[5-(naphthalen-2-yloxymethyl)furan-2-carbonyl]amino]pyrazole-4-carboxylate
CID 19461156
ethyl 5-[[5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19459041
ethyl 5-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19413508
ethyl 5-acetyl-2-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19455219
4-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19339915
N-(4-acetamidophenyl)-5-[(4-acetylphenoxy)methyl]furan-2-carboxamide
CID 19455187
5-[(4-acetylphenoxy)methyl]-N-pyridin-4-ylfuran-2-carboxamide
CID 19455200
4-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-N,N,1,5-tetramethylpyrazole-3-carboxamide
CID 95747745
5-[(4-acetylphenoxy)methyl]-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 35529765
ethyl 5-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19467524
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 19455347) is ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1ccc(COc2ccc(C(C)=O)cc2)o1.
What is the InChIKey of ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is WTZKXBIFIAIFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-4-28-21(27)17-11-22-24(3)19(17)23-20(26)18-10-9-16(30-18)12-29-15-7-5-14(6-8-15)13(2)25/h5-11H,4,12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-[(4-acetylphenoxy)methyl]furan-2-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19455347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).