2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate

C13H14BrN3O2 — CID 70819176

IUPAC2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(Br)c1NC(=O)OCCc1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-17-12(11(14)9-15-17)16-13(18)19-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,18)
InChIKeyBXGMABNNHFLBGS-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.97
Rot. Bonds4

About 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate

2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate (PubChem CID 70819176) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate.

Molecular Properties

Compound Name2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
PubChem CID70819176
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
SMILESCn1ncc(Br)c1NC(=O)OCCc1ccccc1
InChIInChI=1S/C13H14BrN3O2/c1-17-12(11(14)9-15-17)16-13(18)19-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,18)
InChIKeyBXGMABNNHFLBGS-UHFFFAOYSA-N
XLogP2.97
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The IUPAC name of 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate (CID 70819176) is 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate.
What is the SMILES notation for 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The canonical SMILES for 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate is Cn1ncc(Br)c1NC(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
The InChIKey is BXGMABNNHFLBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-17-12(11(14)9-15-17)16-13(18)19-8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,16,18).
What are the key properties of 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate?
2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate has a molecular weight of 324.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate is sourced from PubChem (CID 70819176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).