1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

C17H15BrN4O3 — CID 67523584

IUPAC1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1cnccn1
InChIInChI=1S/C17H15BrN4O3/c1-10-15(16(25-22-10)12-3-5-13(18)6-4-12)21-17(23)24-11(2)14-9-19-7-8-20-14/h3-9,11H,1-2H3,(H,21,23)
InChIKeyNMLVBMPLIVJATF-UHFFFAOYSA-N
MW403.24 g/mol
LogP4.51
Rot. Bonds4

About 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate

1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 67523584) has the molecular formula C17H15BrN4O3 and a molecular weight of 403.24 g/mol. Its IUPAC name is 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID67523584
Molecular FormulaC17H15BrN4O3
Molecular Weight403.24 g/mol
Exact Mass402.03
IUPAC Name1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1cnccn1
InChIInChI=1S/C17H15BrN4O3/c1-10-15(16(25-22-10)12-3-5-13(18)6-4-12)21-17(23)24-11(2)14-9-19-7-8-20-14/h3-9,11H,1-2H3,(H,21,23)
InChIKeyNMLVBMPLIVJATF-UHFFFAOYSA-N
XLogP4.51
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.24
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate (CID 67523584) is 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(Br)cc2)c1NC(=O)OC(C)c1cnccn1.
What is the InChIKey of 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is NMLVBMPLIVJATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN4O3/c1-10-15(16(25-22-10)12-3-5-13(18)6-4-12)21-17(23)24-11(2)14-9-19-7-8-20-14/h3-9,11H,1-2H3,(H,21,23).
What are the key properties of 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate?
1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 403.24 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazin-2-ylethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 67523584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).