4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

C13H9BrCl2FN3O — CID 75535292

IUPAC4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H9BrCl2FN3O/c1-6(8-3-11(17)10(16)4-9(8)15)19-20-13(21)12-2-7(14)5-18-12/h2-5,18H,1H3,(H,20,21)/b19-6-
InChIKeyZIAIPNWSVXECKN-SWNXQHNESA-N
MW393.04 g/mol
LogP4.38
Rot. Bonds3

About 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide

4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 75535292) has the molecular formula C13H9BrCl2FN3O and a molecular weight of 393.04 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID75535292
Molecular FormulaC13H9BrCl2FN3O
Molecular Weight393.04 g/mol
Exact Mass390.93
IUPAC Name4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
SMILESC/C(=N/NC(=O)c1cc(Br)c[nH]1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C13H9BrCl2FN3O/c1-6(8-3-11(17)10(16)4-9(8)15)19-20-13(21)12-2-7(14)5-18-12/h2-5,18H,1H3,(H,20,21)/b19-6-
InChIKeyZIAIPNWSVXECKN-SWNXQHNESA-N
XLogP4.38
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.04
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982528
4-bromo-N-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135846609
4-bromo-N-[(Z)-1-(2-nitrophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982965
4-bromo-N-[(Z)-1-(5-bromothiophen-2-yl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982536
4-bromo-N-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982702
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9176910
4-bromo-N-[(Z)-1-thiophen-2-ylethylideneamino]-1H-pyrrole-2-carboxamide
CID 8982662
4-bromo-N-(2,4,5-trichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410594
N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868131
N-[(Z)-1-(1,3-benzothiazol-2-yl)ethylideneamino]-4-bromo-1H-pyrrole-2-carboxamide
CID 8983369
[5-[(E)-N-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl-diethylazanium
CID 135839881
4-bromo-N-(2,5-dichlorophenyl)-1H-pyrrole-2-carboxamide
CID 43410564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide (CID 75535292) is 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is C/C(=N/NC(=O)c1cc(Br)c[nH]1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is ZIAIPNWSVXECKN-SWNXQHNESA-N. The full InChI is InChI=1S/C13H9BrCl2FN3O/c1-6(8-3-11(17)10(16)4-9(8)15)19-20-13(21)12-2-7(14)5-18-12/h2-5,18H,1H3,(H,20,21)/b19-6-.
What are the key properties of 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide?
4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 393.04 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-1-(2,4-dichloro-5-fluorophenyl)ethylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 75535292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).