[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate

C9H14BrN3O2 — CID 150242419

IUPAC[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate
SMILESCn1ncc(Br)c1CC(C)(C)OC(N)=O
InChIInChI=1S/C9H14BrN3O2/c1-9(2,15-8(11)14)4-7-6(10)5-12-13(7)3/h5H,4H2,1-3H3,(H2,11,14)
InChIKeyFXUOKFBTJWSZCK-UHFFFAOYSA-N
MW276.13 g/mol
LogP1.60
Rot. Bonds3

About [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate

[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate (PubChem CID 150242419) has the molecular formula C9H14BrN3O2 and a molecular weight of 276.13 g/mol. Its IUPAC name is [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate
PubChem CID150242419
Molecular FormulaC9H14BrN3O2
Molecular Weight276.13 g/mol
Exact Mass275.03
IUPAC Name[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate
SMILESCn1ncc(Br)c1CC(C)(C)OC(N)=O
InChIInChI=1S/C9H14BrN3O2/c1-9(2,15-8(11)14)4-7-6(10)5-12-13(7)3/h5H,4H2,1-3H3,(H2,11,14)
InChIKeyFXUOKFBTJWSZCK-UHFFFAOYSA-N
XLogP1.60
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.13
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate (CID 150242419) is [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate is Cn1ncc(Br)c1CC(C)(C)OC(N)=O.
What is the InChIKey of [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate?
The InChIKey is FXUOKFBTJWSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3O2/c1-9(2,15-8(11)14)4-7-6(10)5-12-13(7)3/h5H,4H2,1-3H3,(H2,11,14).
What are the key properties of [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate?
[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate has a molecular weight of 276.13 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 150242419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).