4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide

C21H20BrN3O3 — CID 57480075

IUPAC4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide
SMILESCc1onc(-c2cccc(Br)c2)c1C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1
InChIInChI=1S/C21H20BrN3O3/c1-12-18(19(25-28-12)13-5-4-6-15(22)9-13)20(26)14-10-17(23-11-14)21(27)24-16-7-2-3-8-16/h4-6,9-11,16,23H,2-3,7-8H2,1H3,(H,24,27)
InChIKeyAGTQMCYDIYQSBE-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.64
Rot. Bonds5

About 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide

4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide (PubChem CID 57480075) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide
PubChem CID57480075
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide
SMILESCc1onc(-c2cccc(Br)c2)c1C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1
InChIInChI=1S/C21H20BrN3O3/c1-12-18(19(25-28-12)13-5-4-6-15(22)9-13)20(26)14-10-17(23-11-14)21(27)24-16-7-2-3-8-16/h4-6,9-11,16,23H,2-3,7-8H2,1H3,(H,24,27)
InChIKeyAGTQMCYDIYQSBE-UHFFFAOYSA-N
XLogP4.64
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-bromophenyl)-N-cyclopropyl-5-methyl-1,2-oxazole-4-carboxamide
CID 50805790
methyl 3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 82135015
N-cyclohexyl-3-[3-(3-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-indole-6-carboxamide
CID 143437188
1-[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl]ethanone
CID 143434093
N'-(4-bromo-1H-pyrrole-2-carbonyl)-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 31597486
4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-(2,2-difluoroethyl)-1H-pyrrole-2-carboxamide
CID 90977693
[4-[3-(4-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1H-pyrrol-2-yl] N-(4-hydroxycyclohexyl)carbamate
CID 69252686
5-methyl-N-(4-methylcyclohexyl)-3-phenyl-1,2-oxazole-4-carboxamide
CID 4799748
3-(3-bromophenyl)-N-(3-chloro-4-methylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805699
5-methyl-3-phenyl-N-piperidin-3-yl-1,2-oxazole-4-carboxamide
CID 119427087
3-(3-bromophenyl)-N-(4-ethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805638
5-(3-bromophenyl)-N-cyclopentyl-1H-pyrazole-4-carboxamide
CID 71824533

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide (CID 57480075) is 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide is Cc1onc(-c2cccc(Br)c2)c1C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1.
What is the InChIKey of 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide?
The InChIKey is AGTQMCYDIYQSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-12-18(19(25-28-12)13-5-4-6-15(22)9-13)20(26)14-10-17(23-11-14)21(27)24-16-7-2-3-8-16/h4-6,9-11,16,23H,2-3,7-8H2,1H3,(H,24,27).
What are the key properties of 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide?
4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-cyclopentyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 57480075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).