4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide

C11H16BrN3O — CID 43596530

IUPAC4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNC1CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H16BrN3O/c12-8-6-10(15-7-8)11(16)14-5-1-4-13-9-2-3-9/h6-7,9,13,15H,1-5H2,(H,14,16)
InChIKeyKYVWAKNPKCVBTJ-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.65
Rot. Bonds6

About 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide

4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide (PubChem CID 43596530) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
PubChem CID43596530
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
SMILESO=C(NCCCNC1CC1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H16BrN3O/c12-8-6-10(15-7-8)11(16)14-5-1-4-13-9-2-3-9/h6-7,9,13,15H,1-5H2,(H,14,16)
InChIKeyKYVWAKNPKCVBTJ-UHFFFAOYSA-N
XLogP1.65
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-(3-piperidin-4-yloxypropyl)-1H-pyrrole-2-carboxamide
CID 63871118
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
CID 55139504
4-bromo-N-[2-[cyclopropyl(methyl)amino]ethyl]-1H-pyrrole-2-carboxamide
CID 47940069
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
5-bromo-2-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596539
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
4-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 115600313

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide (CID 43596530) is 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide is O=C(NCCCNC1CC1)c1cc(Br)c[nH]1.
What is the InChIKey of 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide?
The InChIKey is KYVWAKNPKCVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c12-8-6-10(15-7-8)11(16)14-5-1-4-13-9-2-3-9/h6-7,9,13,15H,1-5H2,(H,14,16).
What are the key properties of 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide?
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide has a molecular weight of 286.17 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 43596530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).