ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C23H21F3N4O4 — CID 43074479

IUPACethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CNC(=O)Cc3ccccc3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c1-2-34-22(33)18-13-28-30(21(18)23(24,25)26)17-10-8-16(9-11-17)29-20(32)14-27-19(31)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,27,31)(H,29,32)
InChIKeyDTTWEBGBGMJFMW-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.37
Rot. Bonds8

About ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 43074479) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID43074479
Molecular FormulaC23H21F3N4O4
Molecular Weight474.44 g/mol
Exact Mass474.15
IUPAC Nameethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)CNC(=O)Cc3ccccc3)cc2)c1C(F)(F)F
InChIInChI=1S/C23H21F3N4O4/c1-2-34-22(33)18-13-28-30(21(18)23(24,25)26)17-10-8-16(9-11-17)29-20(32)14-27-19(31)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,27,31)(H,29,32)
InChIKeyDTTWEBGBGMJFMW-UHFFFAOYSA-N
XLogP3.37
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 1-[4-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624722
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[3-(4-oxocinnolin-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624747
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074499
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 43074479) is ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)CNC(=O)Cc3ccccc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DTTWEBGBGMJFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-2-34-22(33)18-13-28-30(21(18)23(24,25)26)17-10-8-16(9-11-17)29-20(32)14-27-19(31)12-15-6-4-3-5-7-15/h3-11,13H,2,12,14H2,1H3,(H,27,31)(H,29,32).
What are the key properties of ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 474.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 43074479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).