[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate

C13H14BrN3O2 — CID 70819339

IUPAC[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESC[C@@H](OC(=O)Nc1c(Br)cnn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyDZDQHBASRDCOBY-SECBINFHSA-N
MW324.18 g/mol
LogP3.49
Rot. Bonds3

About [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate

[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate (PubChem CID 70819339) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate
PubChem CID70819339
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESC[C@@H](OC(=O)Nc1c(Br)cnn1C)c1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/t9-/m1/s1
InChIKeyDZDQHBASRDCOBY-SECBINFHSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate (CID 70819339) is [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate is C[C@@H](OC(=O)Nc1c(Br)cnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The InChIKey is DZDQHBASRDCOBY-SECBINFHSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-9(10-6-4-3-5-7-10)19-13(18)16-12-11(14)8-15-17(12)2/h3-9H,1-2H3,(H,16,18)/t9-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
[(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate has a molecular weight of 324.18 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-(4-bromo-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 70819339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).