tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate

C14H22BrN3O4 — CID 166857780

IUPACtert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H22BrN3O4/c1-8-9(15)10(16-11(19)21-13(2,3)4)18(17-8)12(20)22-14(5,6)7/h1-7H3,(H,16,19)
InChIKeyMYXZDHJXJQHXES-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate

tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate (PubChem CID 166857780) has the molecular formula C14H22BrN3O4 and a molecular weight of 376.25 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate
PubChem CID166857780
Molecular FormulaC14H22BrN3O4
Molecular Weight376.25 g/mol
Exact Mass375.08
IUPAC Nametert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate
SMILESCc1nn(C(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H22BrN3O4/c1-8-9(15)10(16-11(19)21-13(2,3)4)18(17-8)12(20)22-14(5,6)7/h1-7H3,(H,16,19)
InChIKeyMYXZDHJXJQHXES-UHFFFAOYSA-N
XLogP4.08
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate (CID 166857780) is tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate is Cc1nn(C(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate?
The InChIKey is MYXZDHJXJQHXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O4/c1-8-9(15)10(16-11(19)21-13(2,3)4)18(17-8)12(20)22-14(5,6)7/h1-7H3,(H,16,19).
What are the key properties of tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate?
tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate has a molecular weight of 376.25 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-1-carboxylate is sourced from PubChem (CID 166857780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).