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

C12H15Br2N5O — CID 24853857

IUPACN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br
InChIInChI=1S/C12H15Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h5-6H,2-4H2,1H3,(H,16,20)(H3,15,17,18)
InChIKeyQFGSTEHTCAROLJ-UHFFFAOYSA-N
MW405.09 g/mol
LogP2.22
Rot. Bonds5

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

N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (PubChem CID 24853857) has the molecular formula C12H15Br2N5O and a molecular weight of 405.09 g/mol. Its IUPAC name is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
PubChem CID24853857
Molecular FormulaC12H15Br2N5O
Molecular Weight405.09 g/mol
Exact Mass402.96
IUPAC NameN-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br
InChIInChI=1S/C12H15Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h5-6H,2-4H2,1H3,(H,16,20)(H3,15,17,18)
InChIKeyQFGSTEHTCAROLJ-UHFFFAOYSA-N
XLogP2.22
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.09
LogP ≤ 52.22
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-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (CID 24853857) is N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NCCCc2cnc(N)[nH]2)cc(Br)c1Br.
What is the InChIKey of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The InChIKey is QFGSTEHTCAROLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2N5O/c1-19-9(5-8(13)10(19)14)11(20)16-4-2-3-7-6-17-12(15)18-7/h5-6H,2-4H2,1H3,(H,16,20)(H3,15,17,18).
What are the key properties of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide has a molecular weight of 405.09 g/mol, XLogP of 2.22, 5 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-methylpyrrole-2-carboxamide is sourced from PubChem (CID 24853857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).