[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium

C7H8Br2N5+ — CID 155700962

IUPAC[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium
SMILES[H]/N=C(/[NH2+]/C=C(Br)\C=N\[H])n1cc(Br)cn1
InChIInChI=1S/C7H7Br2N5/c8-5(1-10)2-12-7(11)14-4-6(9)3-13-14/h1-4,10H,(H2,11,12)/p+1/b5-2+,10-1+
InChIKeyNFMGWDJERSTDHT-GVNLTQADSA-O
MW321.98 g/mol
LogP0.88
Rot. Bonds2

About [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium

[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium (PubChem CID 155700962) has the molecular formula C7H8Br2N5+ and a molecular weight of 321.98 g/mol. Its IUPAC name is [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium.

Molecular Properties

Compound Name[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium
PubChem CID155700962
Molecular FormulaC7H8Br2N5+
Molecular Weight321.98 g/mol
Exact Mass319.91
IUPAC Name[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium
SMILES[H]/N=C(/[NH2+]/C=C(Br)\C=N\[H])n1cc(Br)cn1
InChIInChI=1S/C7H7Br2N5/c8-5(1-10)2-12-7(11)14-4-6(9)3-13-14/h1-4,10H,(H2,11,12)/p+1/b5-2+,10-1+
InChIKeyNFMGWDJERSTDHT-GVNLTQADSA-O
XLogP0.88
TPSA82.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-pyrazole-1-carboxamidine; hydrochloride
CID 44326624
4-Fluoropyrazole-1-carboximidamide
CID 71743388
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]pyrazole-1-carboximidamide
CID 5459055
4-[(E)-(diaminomethylidenehydrazinylidene)methyl]pyrazole-1-carboximidamide
CID 6912511
4-Bromopyrazole-1-carboximidamide
CID 83681191
bis(4-bromo-1H-pyrazol-1-yl)methanimine
CID 155260278
[(Z)-3-iminoprop-1-enyl]-(pyrazole-1-carboximidoyl)azanium
CID 155716624
5-amino-4-bromo-N,N'-diethylpyrazole-1-carboximidamide
CID 156481999
4-bromo-1H-pyrazole;4-bromopyrazole-1-carboximidamide;cyanamide
CID 158371405
N-(3-amino-2-bromoprop-2-enylidene)-4-bromopyrazole-1-carboximidamide
CID 173889143
4-[(Diaminomethylidenehydrazinylidene)methyl]pyrazole-1-carboximidamide
CID 354987
4-bromo-N,1-dimethyl-1H-pyrazol-3-amine
CID 83877331

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium?
The IUPAC name of [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium (CID 155700962) is [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium.
What is the SMILES notation for [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium?
The canonical SMILES for [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium is [H]/N=C(/[NH2+]/C=C(Br)\C=N\[H])n1cc(Br)cn1.
What is the InChIKey of [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium?
The InChIKey is NFMGWDJERSTDHT-GVNLTQADSA-O. The full InChI is InChI=1S/C7H7Br2N5/c8-5(1-10)2-12-7(11)14-4-6(9)3-13-14/h1-4,10H,(H2,11,12)/p+1/b5-2+,10-1+.
What are the key properties of [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium?
[(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium has a molecular weight of 321.98 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromo-3-iminoprop-1-enyl]-(4-bromopyrazole-1-carboximidoyl)azanium is sourced from PubChem (CID 155700962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).