tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate

C13H22BrN3O2 — CID 58958595

IUPACtert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate
SMILESCn1nc(C(C)(C)C)c(Br)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O2/c1-12(2,3)9-8(14)10(17(7)16-9)15-11(18)19-13(4,5)6/h1-7H3,(H,15,18)
InChIKeyMJQWOPWUXJQUCG-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.83
Rot. Bonds1

About tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate

tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate (PubChem CID 58958595) has the molecular formula C13H22BrN3O2 and a molecular weight of 332.24 g/mol. Its IUPAC name is tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate
PubChem CID58958595
Molecular FormulaC13H22BrN3O2
Molecular Weight332.24 g/mol
Exact Mass331.09
IUPAC Nametert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate
SMILESCn1nc(C(C)(C)C)c(Br)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H22BrN3O2/c1-12(2,3)9-8(14)10(17(7)16-9)15-11(18)19-13(4,5)6/h1-7H3,(H,15,18)
InChIKeyMJQWOPWUXJQUCG-UHFFFAOYSA-N
XLogP3.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-propan-2-ylpyrazol-5-yl]carbamate
CID 13007797
tert-butyl N-(5-bromo-1-methylpyrazol-4-yl)carbamate
CID 146155648
tert-butyl N-(4-carbamoyl-1-methylpyrazol-5-yl)carbamate
CID 135361965
tert-butyl N-(5-amino-1-methylpyrazol-3-yl)carbamate
CID 146680472
(4-bromo-1,3-dimethylpyrazol-5-yl)urea
CID 130890934
tert-butyl N-(1,5-dimethylpyrazol-4-yl)carbamate
CID 67304447
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-[2-(5-bromo-1-methylpyrazol-3-yl)ethyl]carbamate
CID 155286322
tert-butyl N-[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamate
CID 156696295
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazole-5-carboxylic acid
CID 83387273
3-(4-bromo-2-methylphenyl)-3-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]propanoic acid;methyl 4-(4-bromo-2-methylphenyl)-4-[1,3-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-4-yl]butanoate
CID 157408080
tert-butyl N-[1-[2-(hydroxyamino)-2-oxoethyl]imidazol-4-yl]carbamate
CID 11043345

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate (CID 58958595) is tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate is Cn1nc(C(C)(C)C)c(Br)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate?
The InChIKey is MJQWOPWUXJQUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2/c1-12(2,3)9-8(14)10(17(7)16-9)15-11(18)19-13(4,5)6/h1-7H3,(H,15,18).
What are the key properties of tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate?
tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate has a molecular weight of 332.24 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-bromo-3-tert-butyl-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 58958595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).