tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate

C18H27BrN4O5 — CID 90136284

IUPACtert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1NC(C)=O
InChIInChI=1S/C18H27BrN4O5/c1-6-27-16(25)13-14(19)21-23(15(13)20-11(2)24)12-8-7-9-22(10-12)17(26)28-18(3,4)5/h12H,6-10H2,1-5H3,(H,20,24)
InChIKeyIUYOEBOEMHGDDU-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate

tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate (PubChem CID 90136284) has the molecular formula C18H27BrN4O5 and a molecular weight of 459.34 g/mol. Its IUPAC name is tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate
PubChem CID90136284
Molecular FormulaC18H27BrN4O5
Molecular Weight459.34 g/mol
Exact Mass458.12
IUPAC Nametert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate
SMILESCCOC(=O)c1c(Br)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1NC(C)=O
InChIInChI=1S/C18H27BrN4O5/c1-6-27-16(25)13-14(19)21-23(15(13)20-11(2)24)12-8-7-9-22(10-12)17(26)28-18(3,4)5/h12H,6-10H2,1-5H3,(H,20,24)
InChIKeyIUYOEBOEMHGDDU-UHFFFAOYSA-N
XLogP3.35
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate (CID 90136284) is tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate is CCOC(=O)c1c(Br)nn(C2CCCN(C(=O)OC(C)(C)C)C2)c1NC(C)=O.
What is the InChIKey of tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate?
The InChIKey is IUYOEBOEMHGDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O5/c1-6-27-16(25)13-14(19)21-23(15(13)20-11(2)24)12-8-7-9-22(10-12)17(26)28-18(3,4)5/h12H,6-10H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate?
tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-acetamido-3-bromo-4-ethoxycarbonylpyrazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90136284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).