N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide

C8H12BrN3O — CID 61249115

IUPACN-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNCCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C8H12BrN3O/c9-6-4-7(12-5-6)8(13)11-3-1-2-10/h4-5,12H,1-3,10H2,(H,11,13)
InChIKeyVZSRUJBSUFNGOZ-UHFFFAOYSA-N
MW246.11 g/mol
LogP0.86
Rot. Bonds4

About N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide

N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 61249115) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID61249115
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC NameN-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNCCCNC(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C8H12BrN3O/c9-6-4-7(12-5-6)8(13)11-3-1-2-10/h4-5,12H,1-3,10H2,(H,11,13)
InChIKeyVZSRUJBSUFNGOZ-UHFFFAOYSA-N
XLogP0.86
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 50.86
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

N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
CID 55139504
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
4-bromo-N-[3-(cyclopropylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43596530
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 59766106
4-bromo-N-[3-(methylamino)-3-oxopropyl]-1H-pyrrole-2-carboxamide
CID 47356127
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 83120766
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
4-bromo-N-(3-piperidin-4-yloxypropyl)-1H-pyrrole-2-carboxamide
CID 63871118

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide (CID 61249115) is N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide is NCCCNC(=O)c1cc(Br)c[nH]1.
What is the InChIKey of N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is VZSRUJBSUFNGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c9-6-4-7(12-5-6)8(13)11-3-1-2-10/h4-5,12H,1-3,10H2,(H,11,13).
What are the key properties of N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide?
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 246.11 g/mol, XLogP of 0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 61249115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).