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

C12H13Br2N5O2 — CID 136596461

IUPACN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCC/C=C2\N=C(N)NC2=O)cc(Br)c1Br
InChIInChI=1S/C12H13Br2N5O2/c1-19-8(5-6(13)9(19)14)11(21)16-4-2-3-7-10(20)18-12(15)17-7/h3,5H,2,4H2,1H3,(H,16,21)(H3,15,17,18,20)/b7-3-
InChIKeyGPBYMZZQQNZGJN-CLTKARDFSA-N
MW419.08 g/mol
LogP1.00
Rot. Bonds4

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

N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (PubChem CID 136596461) has the molecular formula C12H13Br2N5O2 and a molecular weight of 419.08 g/mol. Its IUPAC name is N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
PubChem CID136596461
Molecular FormulaC12H13Br2N5O2
Molecular Weight419.08 g/mol
Exact Mass416.94
IUPAC NameN-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide
SMILESCn1c(C(=O)NCC/C=C2\N=C(N)NC2=O)cc(Br)c1Br
InChIInChI=1S/C12H13Br2N5O2/c1-19-8(5-6(13)9(19)14)11(21)16-4-2-3-7-10(20)18-12(15)17-7/h3,5H,2,4H2,1H3,(H,16,21)(H3,15,17,18,20)/b7-3-
InChIKeyGPBYMZZQQNZGJN-CLTKARDFSA-N
XLogP1.00
TPSA101.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.08
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide (CID 136596461) is N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide is Cn1c(C(=O)NCC/C=C2\N=C(N)NC2=O)cc(Br)c1Br.
What is the InChIKey of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
The InChIKey is GPBYMZZQQNZGJN-CLTKARDFSA-N. The full InChI is InChI=1S/C12H13Br2N5O2/c1-19-8(5-6(13)9(19)14)11(21)16-4-2-3-7-10(20)18-12(15)17-7/h3,5H,2,4H2,1H3,(H,16,21)(H3,15,17,18,20)/b7-3-.
What are the key properties of N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide?
N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide has a molecular weight of 419.08 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4,5-dibromo-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 136596461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).