N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride

C13H18Br2ClN5O — CID 25229183

IUPACN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride
SMILESCCn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br.Cl
InChIInChI=1S/C13H17Br2N5O.ClH/c1-2-20-10(6-9(14)11(20)15)12(21)17-5-3-4-8-7-18-13(16)19-8;/h6-7H,2-5H2,1H3,(H,17,21)(H3,16,18,19);1H
InChIKeyQQFXLQZCINGBMF-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.12
Rot. Bonds6

About N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride

N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride (PubChem CID 25229183) has the molecular formula C13H18Br2ClN5O and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride
PubChem CID25229183
Molecular FormulaC13H18Br2ClN5O
Molecular Weight455.58 g/mol
Exact Mass452.96
IUPAC NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride
SMILESCCn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br.Cl
InChIInChI=1S/C13H17Br2N5O.ClH/c1-2-20-10(6-9(14)11(20)15)12(21)17-5-3-4-8-7-18-13(16)19-8;/h6-7H,2-5H2,1H3,(H,17,21)(H3,16,18,19);1H
InChIKeyQQFXLQZCINGBMF-UHFFFAOYSA-N
XLogP3.12
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride?
The IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride (CID 25229183) is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride is CCn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br.Cl.
What is the InChIKey of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride?
The InChIKey is QQFXLQZCINGBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N5O.ClH/c1-2-20-10(6-9(14)11(20)15)12(21)17-5-3-4-8-7-18-13(16)19-8;/h6-7H,2-5H2,1H3,(H,17,21)(H3,16,18,19);1H.
What are the key properties of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride?
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride has a molecular weight of 455.58 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 25229183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).