[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate

C19H18BrN3O4 — CID 69251912

IUPAC[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC(C)C)c1
InChIInChI=1S/C19H18BrN3O4/c1-10(2)22-19(25)26-15-8-13(9-21-15)18(24)16-11(3)27-23-17(16)12-4-6-14(20)7-5-12/h4-10,21H,1-3H3,(H,22,25)
InChIKeyOFSASMZRGJQNNL-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.47
Rot. Bonds5

About [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate

[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate (PubChem CID 69251912) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
PubChem CID69251912
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Name[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate
SMILESCc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC(C)C)c1
InChIInChI=1S/C19H18BrN3O4/c1-10(2)22-19(25)26-15-8-13(9-21-15)18(24)16-11(3)27-23-17(16)12-4-6-14(20)7-5-12/h4-10,21H,1-3H3,(H,22,25)
InChIKeyOFSASMZRGJQNNL-UHFFFAOYSA-N
XLogP4.47
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate?
The IUPAC name of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate (CID 69251912) is [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate is Cc1onc(-c2ccc(Br)cc2)c1C(=O)c1c[nH]c(OC(=O)NC(C)C)c1.
What is the InChIKey of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate?
The InChIKey is OFSASMZRGJQNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-10(2)22-19(25)26-15-8-13(9-21-15)18(24)16-11(3)27-23-17(16)12-4-6-14(20)7-5-12/h4-10,21H,1-3H3,(H,22,25).
What are the key properties of [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate?
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate has a molecular weight of 432.27 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 69251912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).