tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate

C25H28ClN3O5 — CID 90178141

IUPACtert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate
SMILESCOCCOc1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28ClN3O5/c1-25(2,3)34-24(31)29-16-18(15-27-29)20-10-9-19(14-22(20)33-12-11-32-4)28-23(30)13-17-7-5-6-8-21(17)26/h5-10,14-16H,11-13H2,1-4H3,(H,28,30)
InChIKeyKOLVZRZRUQVMIJ-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.19
Rot. Bonds8

About tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate (PubChem CID 90178141) has the molecular formula C25H28ClN3O5 and a molecular weight of 485.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate
PubChem CID90178141
Molecular FormulaC25H28ClN3O5
Molecular Weight485.97 g/mol
Exact Mass485.17
IUPAC Nametert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate
SMILESCOCCOc1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H28ClN3O5/c1-25(2,3)34-24(31)29-16-18(15-27-29)20-10-9-19(14-22(20)33-12-11-32-4)28-23(30)13-17-7-5-6-8-21(17)26/h5-10,14-16H,11-13H2,1-4H3,(H,28,30)
InChIKeyKOLVZRZRUQVMIJ-UHFFFAOYSA-N
XLogP5.19
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl 4-(2-methoxy-4-nitrophenyl)pyrazole-1-carboxylate
CID 90178249
2-(2-chloro-6-fluorophenyl)-N-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-3-sulfamoylphenyl]acetamide;2-(2-chlorophenyl)-N-[4-(2,5-dimethylpyrazol-3-yl)-3-sulfamoylphenyl]acetamide
CID 159624062
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2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
tert-butyl N-[[3-[[4-[[2-(2-chlorophenyl)acetyl]amino]-2-methylphenyl]methoxy]phenyl]methyl]carbamate
CID 167200165
N-(3-acetamidophenyl)-2-(2-chlorophenyl)acetamide
CID 7914432
2-(2-chlorophenyl)-N-[4-(5-methyl-1-phenylpyrazol-4-yl)-3-sulfinamoylphenyl]acetamide
CID 155063343
2-(2-chlorophenyl)-N-[4-[2-(1,1-difluoroethyl)-1,3-thiazol-5-yl]-3-sulfamoylphenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate (CID 90178141) is tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate is COCCOc1cc(NC(=O)Cc2ccccc2Cl)ccc1-c1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate?
The InChIKey is KOLVZRZRUQVMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5/c1-25(2,3)34-24(31)29-16-18(15-27-29)20-10-9-19(14-22(20)33-12-11-32-4)28-23(30)13-17-7-5-6-8-21(17)26/h5-10,14-16H,11-13H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate has a molecular weight of 485.97 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[2-(2-chlorophenyl)acetyl]amino]-2-(2-methoxyethoxy)phenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 90178141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).