2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid

C11H18BrN3O2 — CID 155286320

IUPAC2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid
SMILESCn1nc(CCN(C(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)15(10(16)17)6-5-8-7-9(12)14(4)13-8/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyASKNSKCJFHPVCH-UHFFFAOYSA-N
MW304.19 g/mol
LogP2.50
Rot. Bonds3

About 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid

2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid (PubChem CID 155286320) has the molecular formula C11H18BrN3O2 and a molecular weight of 304.19 g/mol. Its IUPAC name is 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid.

Molecular Properties

Compound Name2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid
PubChem CID155286320
Molecular FormulaC11H18BrN3O2
Molecular Weight304.19 g/mol
Exact Mass303.06
IUPAC Name2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid
SMILESCn1nc(CCN(C(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C11H18BrN3O2/c1-11(2,3)15(10(16)17)6-5-8-7-9(12)14(4)13-8/h7H,5-6H2,1-4H3,(H,16,17)
InChIKeyASKNSKCJFHPVCH-UHFFFAOYSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid?
The IUPAC name of 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid (CID 155286320) is 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid.
What is the SMILES notation for 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid?
The canonical SMILES for 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid is Cn1nc(CCN(C(=O)O)C(C)(C)C)cc1Br.
What is the InChIKey of 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid?
The InChIKey is ASKNSKCJFHPVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O2/c1-11(2,3)15(10(16)17)6-5-8-7-9(12)14(4)13-8/h7H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid?
2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid has a molecular weight of 304.19 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-methylpyrazol-3-yl)ethyl-tert-butylcarbamic acid is sourced from PubChem (CID 155286320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).