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

C22H27F2N5O5 — CID 68896596

IUPACbutyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(CC(N)=O)n1
InChIInChI=1S/C22H27F2N5O5/c1-3-5-6-34-22(33)17-11-19(29(28-17)12-18(25)30)27-21(32)16(4-2)26-20(31)9-13-7-14(23)10-15(24)8-13/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H2,25,30)(H,26,31)(H,27,32)
InChIKeyXWCQFJHWYONDTA-UHFFFAOYSA-N
MW479.48 g/mol
LogP1.68
Rot. Bonds12

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

butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (PubChem CID 68896596) has the molecular formula C22H27F2N5O5 and a molecular weight of 479.48 g/mol. Its IUPAC name is butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
PubChem CID68896596
Molecular FormulaC22H27F2N5O5
Molecular Weight479.48 g/mol
Exact Mass479.20
IUPAC Namebutyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate
SMILESCCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(CC(N)=O)n1
InChIInChI=1S/C22H27F2N5O5/c1-3-5-6-34-22(33)17-11-19(29(28-17)12-18(25)30)27-21(32)16(4-2)26-20(31)9-13-7-14(23)10-15(24)8-13/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H2,25,30)(H,26,31)(H,27,32)
InChIKeyXWCQFJHWYONDTA-UHFFFAOYSA-N
XLogP1.68
TPSA145.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 1-(2-amino-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
Methyl 2-[[2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetyl]amino]benzoate
CID 16026209
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 121
CID 71015396
US10323022, Example 291
CID 71015460

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The IUPAC name of butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate (CID 68896596) is butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate.
What is the SMILES notation for butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The canonical SMILES for butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is CCCCOC(=O)c1cc(NC(=O)C(CC)NC(=O)Cc2cc(F)cc(F)c2)n(CC(N)=O)n1.
What is the InChIKey of butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
The InChIKey is XWCQFJHWYONDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N5O5/c1-3-5-6-34-22(33)17-11-19(29(28-17)12-18(25)30)27-21(32)16(4-2)26-20(31)9-13-7-14(23)10-15(24)8-13/h7-8,10-11,16H,3-6,9,12H2,1-2H3,(H2,25,30)(H,26,31)(H,27,32).
What are the key properties of butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate?
butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate has a molecular weight of 479.48 g/mol, XLogP of 1.68, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2-amino-2-oxoethyl)-5-[2-[[2-(3,5-difluorophenyl)acetyl]amino]butanoylamino]pyrazole-3-carboxylate is sourced from PubChem (CID 68896596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).