4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

C10H12BrN5O — CID 103741565

IUPAC4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C)c1ncn[nH]1
InChIInChI=1S/C10H12BrN5O/c1-6(9-12-5-13-15-9)14-10(17)8-3-7(11)4-16(8)2/h3-6H,1-2H3,(H,14,17)(H,12,13,15)
InChIKeyOUHYRDQAPKJUAQ-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.40
Rot. Bonds3

About 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide

4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (PubChem CID 103741565) has the molecular formula C10H12BrN5O and a molecular weight of 298.14 g/mol. Its IUPAC name is 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
PubChem CID103741565
Molecular FormulaC10H12BrN5O
Molecular Weight298.14 g/mol
Exact Mass297.02
IUPAC Name4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C)c1ncn[nH]1
InChIInChI=1S/C10H12BrN5O/c1-6(9-12-5-13-15-9)14-10(17)8-3-7(11)4-16(8)2/h3-6H,1-2H3,(H,14,17)(H,12,13,15)
InChIKeyOUHYRDQAPKJUAQ-UHFFFAOYSA-N
XLogP1.40
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103722970
4-amino-1-propan-2-yl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 106281034
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79250303
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
4-bromo-N-[1-(4-ethylphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698404
4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
4-bromo-N-[1-(4-chlorophenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 60698295
2-amino-4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 104878265
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide (CID 103741565) is 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)cn1C)c1ncn[nH]1.
What is the InChIKey of 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
The InChIKey is OUHYRDQAPKJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O/c1-6(9-12-5-13-15-9)14-10(17)8-3-7(11)4-16(8)2/h3-6H,1-2H3,(H,14,17)(H,12,13,15).
What are the key properties of 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide?
4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide has a molecular weight of 298.14 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrrole-2-carboxamide is sourced from PubChem (CID 103741565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).