2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

C9H4Br3N3O3S — CID 61059590

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1cc(Br)sc1Br
InChIInChI=1S/C9H4Br3N3O3S/c10-5-2-14(13-9(5)15(17)18)3-6(16)4-1-7(11)19-8(4)12/h1-2H,3H2
InChIKeyNNYFRLGNHUJLBU-UHFFFAOYSA-N
MW473.93 g/mol
LogP4.02
Rot. Bonds4

About 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone

2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (PubChem CID 61059590) has the molecular formula C9H4Br3N3O3S and a molecular weight of 473.93 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
PubChem CID61059590
Molecular FormulaC9H4Br3N3O3S
Molecular Weight473.93 g/mol
Exact Mass470.75
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1cc(Br)sc1Br
InChIInChI=1S/C9H4Br3N3O3S/c10-5-2-14(13-9(5)15(17)18)3-6(16)4-1-7(11)19-8(4)12/h1-2H,3H2
InChIKeyNNYFRLGNHUJLBU-UHFFFAOYSA-N
XLogP4.02
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.93
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60733089
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 47300929
2-(4-bromo-3-nitropyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 61059738
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
2-(4-bromo-3-nitropyrazol-1-yl)-1-piperidin-1-ylethanone
CID 47061719
2-(4-bromo-3-nitropyrazol-1-yl)-N-propylacetamide
CID 47061723
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
1-[2-(2,5-dibromothiophen-3-yl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62102296
2-(4-bromo-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 47300970
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
9-(4-bromo-3-nitropyrazol-1-yl)nonane-1-thiol
CID 105344608
4-bromo-1-(5-chloropentyl)-3-nitropyrazole
CID 61177584

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone (CID 61059590) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is O=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1cc(Br)sc1Br.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
The InChIKey is NNYFRLGNHUJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br3N3O3S/c10-5-2-14(13-9(5)15(17)18)3-6(16)4-1-7(11)19-8(4)12/h1-2H,3H2.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone has a molecular weight of 473.93 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(2,5-dibromothiophen-3-yl)ethanone is sourced from PubChem (CID 61059590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).