tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate

C21H28BrN3O3 — CID 145196962

IUPACtert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate
SMILESCCC(C)c1cc(NC(=O)C(C)c2cccc(Br)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrN3O3/c1-7-13(2)17-12-18(24-25(17)20(27)28-21(4,5)6)23-19(26)14(3)15-9-8-10-16(22)11-15/h8-14H,7H2,1-6H3,(H,23,24,26)
InChIKeyDPMJHYUXTFGKNY-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.68
Rot. Bonds5

About tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate

tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate (PubChem CID 145196962) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate
PubChem CID145196962
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Nametert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate
SMILESCCC(C)c1cc(NC(=O)C(C)c2cccc(Br)c2)nn1C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrN3O3/c1-7-13(2)17-12-18(24-25(17)20(27)28-21(4,5)6)23-19(26)14(3)15-9-8-10-16(22)11-15/h8-14H,7H2,1-6H3,(H,23,24,26)
InChIKeyDPMJHYUXTFGKNY-UHFFFAOYSA-N
XLogP5.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate (CID 145196962) is tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate is CCC(C)c1cc(NC(=O)C(C)c2cccc(Br)c2)nn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate?
The InChIKey is DPMJHYUXTFGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-7-13(2)17-12-18(24-25(17)20(27)28-21(4,5)6)23-19(26)14(3)15-9-8-10-16(22)11-15/h8-14H,7H2,1-6H3,(H,23,24,26).
What are the key properties of tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate?
tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate has a molecular weight of 450.38 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-bromophenyl)propanoylamino]-5-butan-2-ylpyrazole-1-carboxylate is sourced from PubChem (CID 145196962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).