N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide

C11H14BrN5O — CID 59766106

IUPACN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(CCCNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H14BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h4-6,15H,1-3H2,(H,14,18)(H3,13,16,17)
InChIKeyAMUWAKZCBPBRDN-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.45
Rot. Bonds5

About N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 59766106) has the molecular formula C11H14BrN5O and a molecular weight of 312.17 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID59766106
Molecular FormulaC11H14BrN5O
Molecular Weight312.17 g/mol
Exact Mass311.04
IUPAC NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(CCCNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H14BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h4-6,15H,1-3H2,(H,14,18)(H3,13,16,17)
InChIKeyAMUWAKZCBPBRDN-UHFFFAOYSA-N
XLogP1.45
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 89250322
CID 89250322
N-(3-aminopropyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 61249115
N-(4-amino-4-oxobutyl)-4-bromo-1H-pyrrole-2-carboxamide
CID 47191038
3-(2-amino-1H-imidazol-5-yl)propylurea;hydrochloride
CID 131859934
4-bromo-N-(3-phenylpropyl)-1H-pyrrole-2-carboxamide
CID 32979369
N-[[2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 14840689
N-[[(1S,2R,3R,4S)-2,3-bis(2-amino-1H-imidazol-5-yl)-4-[(1H-pyrrole-2-carbonylamino)methyl]cyclobutyl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
CID 127046820
4-bromo-N-(3-methylsulfonylpropyl)-1H-pyrrole-2-carboxamide
CID 55139504
4-bromo-N-(3-ethoxypropyl)-1H-pyrrole-2-carboxamide
CID 18108948
4-bromo-N-[3-(ethylamino)propyl]-1H-pyrrole-2-carboxamide
CID 43601766
N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4-bromo-1H-pyrrole-2-carboxamide;N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide;N-[2-[4-[5-(2-amino-1H-imidazol-5-yl)pentyl]triazol-1-yl]ethyl]-1H-pyrrole-2-carboxamide
CID 157256857
4-bromo-N-(3-cyclopropylpropyl)-1H-pyrrole-2-carboxamide
CID 115637079

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 59766106) is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide is Nc1ncc(CCCNC(=O)c2cc(Br)c[nH]2)[nH]1.
What is the InChIKey of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is AMUWAKZCBPBRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h4-6,15H,1-3H2,(H,14,18)(H3,13,16,17).
What are the key properties of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 312.17 g/mol, XLogP of 1.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 59766106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).