tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate

C10H16BrN3O2 — CID 155820910

IUPACtert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1ncc(CNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-7-6-13-14(4)8(7)11/h6H,5H2,1-4H3,(H,12,15)
InChIKeyKLQMBGGWHKDJJG-UHFFFAOYSA-N
MW290.16 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate

tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate (PubChem CID 155820910) has the molecular formula C10H16BrN3O2 and a molecular weight of 290.16 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate
PubChem CID155820910
Molecular FormulaC10H16BrN3O2
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Nametert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate
SMILESCn1ncc(CNC(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-7-6-13-14(4)8(7)11/h6H,5H2,1-4H3,(H,12,15)
InChIKeyKLQMBGGWHKDJJG-UHFFFAOYSA-N
XLogP2.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate (CID 155820910) is tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate is Cn1ncc(CNC(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate?
The InChIKey is KLQMBGGWHKDJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O2/c1-10(2,3)16-9(15)12-5-7-6-13-14(4)8(7)11/h6H,5H2,1-4H3,(H,12,15).
What are the key properties of tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate has a molecular weight of 290.16 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-1-methylpyrazol-4-yl)methyl]carbamate is sourced from PubChem (CID 155820910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).