3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide

C12H11Br2N5O2 — CID 136704074

IUPAC3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide
SMILESCn1ncc(/C(N)=N/O)c1NC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2N5O2/c1-19-11(9(5-16-19)10(15)18-21)17-12(20)6-2-7(13)4-8(14)3-6/h2-5,21H,1H3,(H2,15,18)(H,17,20)
InChIKeyBUWUNYXQWNXWEX-UHFFFAOYSA-N
MW417.06 g/mol
LogP2.29
Rot. Bonds3

About 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide

3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide (PubChem CID 136704074) has the molecular formula C12H11Br2N5O2 and a molecular weight of 417.06 g/mol. Its IUPAC name is 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide
PubChem CID136704074
Molecular FormulaC12H11Br2N5O2
Molecular Weight417.06 g/mol
Exact Mass414.93
IUPAC Name3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide
SMILESCn1ncc(/C(N)=N/O)c1NC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H11Br2N5O2/c1-19-11(9(5-16-19)10(15)18-21)17-12(20)6-2-7(13)4-8(14)3-6/h2-5,21H,1H3,(H2,15,18)(H,17,20)
InChIKeyBUWUNYXQWNXWEX-UHFFFAOYSA-N
XLogP2.29
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.06
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide
CID 136716243
3-hydroxy-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]-4-iodobenzamide
CID 136886198
5-chloro-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]furan-2-carboxamide
CID 136690600
N-[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]-2-methoxy-2-methylpropanamide
CID 136993121
2-ethyl-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]furan-3-carboxamide
CID 136886197
N-[4-[(E)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]pyrrolidine-1-carboxamide
CID 137277541
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
CID 107999079
N'-hydroxy-1-methyl-5-(propylsulfonylamino)pyrazole-4-carboximidamide
CID 137296099
4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
CID 79500058
N-[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]-2-methylcyclopentane-1-carboxamide
CID 136862283
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyridine-4-carboxamide
CID 79499854
N-(4-carbamothioyl-1-methylpyrazol-5-yl)thiophene-3-carboxamide
CID 79499113

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide?
The IUPAC name of 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide (CID 136704074) is 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide is Cn1ncc(/C(N)=N/O)c1NC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide?
The InChIKey is BUWUNYXQWNXWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2N5O2/c1-19-11(9(5-16-19)10(15)18-21)17-12(20)6-2-7(13)4-8(14)3-6/h2-5,21H,1H3,(H2,15,18)(H,17,20).
What are the key properties of 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide?
3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide has a molecular weight of 417.06 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[4-[(Z)-N'-hydroxycarbamimidoyl]-1-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 136704074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).