ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

C20H23F2N5O6 — CID 68898442

IUPACethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(O)C(N)=O)n1
InChIInChI=1S/C20H23F2N5O6/c1-3-13(24-16(28)7-10-5-11(21)8-12(22)6-10)18(30)25-15-9-14(20(32)33-4-2)26-27(15)19(31)17(23)29/h5-6,8-9,13,19,31H,3-4,7H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30)
InChIKeySAJRUTHBOFLNBW-UHFFFAOYSA-N
MW467.43 g/mol
LogP0.39
Rot. Bonds10

About ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate

ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68898442) has the molecular formula C20H23F2N5O6 and a molecular weight of 467.43 g/mol. Its IUPAC name is ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68898442
Molecular FormulaC20H23F2N5O6
Molecular Weight467.43 g/mol
Exact Mass467.16
IUPAC Nameethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(O)C(N)=O)n1
InChIInChI=1S/C20H23F2N5O6/c1-3-13(24-16(28)7-10-5-11(21)8-12(22)6-10)18(30)25-15-9-14(20(32)33-4-2)26-27(15)19(31)17(23)29/h5-6,8-9,13,19,31H,3-4,7H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30)
InChIKeySAJRUTHBOFLNBW-UHFFFAOYSA-N
XLogP0.39
TPSA165.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate with MolForge

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Related Compounds

1-[(4-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 154636989
5-[(4-Methylbenzoyl)amino]-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylic acid
CID 154636998
1-[(3,4-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276085
1-[(2-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168276760
5-[(4-Methylbenzoyl)amino]-1-[(3,4,5-trifluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168279771
5-[(4-Ethylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168280360
5-[(4-Acetylbenzoyl)amino]-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxylic acid
CID 168293389
1-[(3-Fluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168293652
1-[(3,5-Difluorophenyl)methyl]-5-[(4-methylbenzoyl)amino]pyrazole-3-carboxylic acid
CID 168297588
US10323022, Example 291
CID 71015460
ethyl 5-amino-1-(2-fluorobenzyl)-1H-pyrazole-3-carboxylate
CID 11391384
2-[5-[(4-Fluorobenzoyl)amino]-3-methylpyrazol-1-yl]ethyl 4-fluorobenzoate
CID 2320426

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68898442) is ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(C(O)C(N)=O)n1.
What is the InChIKey of ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is SAJRUTHBOFLNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O6/c1-3-13(24-16(28)7-10-5-11(21)8-12(22)6-10)18(30)25-15-9-14(20(32)33-4-2)26-27(15)19(31)17(23)29/h5-6,8-9,13,19,31H,3-4,7H2,1-2H3,(H2,23,29)(H,24,28)(H,25,30).
What are the key properties of ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 467.43 g/mol, XLogP of 0.39, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-1-hydroxy-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68898442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).