4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide

C12H15BrN2O — CID 115866879

IUPAC4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC#CCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C12H15BrN2O/c1-4-5-6-14-12(16)11-7-10(13)8-15(11)9(2)3/h7-9H,6H2,1-3H3,(H,14,16)
InChIKeyHOKXOHMGYYVFRT-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.58
Rot. Bonds3

About 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 115866879) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID115866879
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC#CCNC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C12H15BrN2O/c1-4-5-6-14-12(16)11-7-10(13)8-15(11)9(2)3/h7-9H,6H2,1-3H3,(H,14,16)
InChIKeyHOKXOHMGYYVFRT-UHFFFAOYSA-N
XLogP2.58
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[2-(2-methylpropanoylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61248454
4-bromo-N-(4-methylpentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 54913924
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
N-(3-amino-2,2-difluoropropyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 114383747
4-bromo-N-[3-(ethylamino)propyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 43640199
4-bromo-N-[2-(2-hydroxypropylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 104593748
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]ethyl carbamate
CID 83203517
4-bromo-1-propan-2-yl-N-(3-sulfamoylpropyl)pyrrole-2-carboxamide
CID 61132628
4-bromo-N-[(4-ethylcyclohexyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 63525824
4-bromo-1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrole-2-carboxamide
CID 103706867
4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 115360483
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide (CID 115866879) is 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide is CC#CCNC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is HOKXOHMGYYVFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-4-5-6-14-12(16)11-7-10(13)8-15(11)9(2)3/h7-9H,6H2,1-3H3,(H,14,16).
What are the key properties of 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 283.17 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-but-2-ynyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 115866879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).