4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide

C12H14BrN3O2 — CID 60717492

IUPAC4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(Br)c[nH]2)on1
InChIInChI=1S/C12H14BrN3O2/c1-12(2,3)9-5-10(18-16-9)15-11(17)8-4-7(13)6-14-8/h4-6,14H,1-3H3,(H,15,17)
InChIKeyJVDNLFXLIPYVEL-UHFFFAOYSA-N
MW312.17 g/mol
LogP3.32
Rot. Bonds2

About 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide

4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide (PubChem CID 60717492) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide
PubChem CID60717492
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(Br)c[nH]2)on1
InChIInChI=1S/C12H14BrN3O2/c1-12(2,3)9-5-10(18-16-9)15-11(17)8-4-7(13)6-14-8/h4-6,14H,1-3H3,(H,15,17)
InChIKeyJVDNLFXLIPYVEL-UHFFFAOYSA-N
XLogP3.32
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-tert-butyl-1,2-oxazol-5-yl)acetamide
CID 67953791
4-(bromomethyl)-N-(3-tert-butyl-1,2-oxazol-5-yl)benzamide
CID 102851049
N-(3-tert-butyl-1,2-oxazol-5-yl)-6-chloropyridine-2-carboxamide
CID 62234760
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123020
1-(3-tert-butyl-1,2-oxazol-5-yl)-3-(4-tert-butylphenyl)urea
CID 59380959
2,2,2-trichloroethyl N-(3-tert-butyl-1,2-oxazol-5-yl)carbamate
CID 66728713
N'-(4-bromo-1H-pyrrole-2-carbonyl)-3-methyl-1,2-oxazole-5-carbohydrazide
CID 31598667
4-bromo-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 18109255
4-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]carbamoyl]-N-tert-butylbenzenesulfonamide
CID 31599101
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
4-bromo-N-(2-hydroxy-4-methylphenyl)-1H-pyrrole-2-carboxamide
CID 18109016
4-bromo-N-(2-methylsulfanylphenyl)-1H-pyrrole-2-carboxamide
CID 47116125

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide (CID 60717492) is 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide is CC(C)(C)c1cc(NC(=O)c2cc(Br)c[nH]2)on1.
What is the InChIKey of 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JVDNLFXLIPYVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-12(2,3)9-5-10(18-16-9)15-11(17)8-4-7(13)6-14-8/h4-6,14H,1-3H3,(H,15,17).
What are the key properties of 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide?
4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 312.17 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-tert-butyl-1,2-oxazol-5-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 60717492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).