tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate

C16H27BrN4O4 — CID 13007797

IUPACtert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)n1nc(Br)c(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN4O4/c1-9(2)21-12(19-14(23)25-16(6,7)8)10(11(17)20-21)18-13(22)24-15(3,4)5/h9H,1-8H3,(H,18,22)(H,19,23)
InChIKeyPJGSAVNOMKXSCR-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate

tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate (PubChem CID 13007797) has the molecular formula C16H27BrN4O4 and a molecular weight of 419.32 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
PubChem CID13007797
Molecular FormulaC16H27BrN4O4
Molecular Weight419.32 g/mol
Exact Mass418.12
IUPAC Nametert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
SMILESCC(C)n1nc(Br)c(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27BrN4O4/c1-9(2)21-12(19-14(23)25-16(6,7)8)10(11(17)20-21)18-13(22)24-15(3,4)5/h9H,1-8H3,(H,18,22)(H,19,23)
InChIKeyPJGSAVNOMKXSCR-UHFFFAOYSA-N
XLogP4.92
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate (CID 13007797) is tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate is CC(C)n1nc(Br)c(NC(=O)OC(C)(C)C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate?
The InChIKey is PJGSAVNOMKXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN4O4/c1-9(2)21-12(19-14(23)25-16(6,7)8)10(11(17)20-21)18-13(22)24-15(3,4)5/h9H,1-8H3,(H,18,22)(H,19,23).
What are the key properties of tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate?
tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate has a molecular weight of 419.32 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate is sourced from PubChem (CID 13007797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).