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

C9H5Br2N3O3S — CID 60733089

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)c1cc(Br)sc1Br
InChIInChI=1S/C9H5Br2N3O3S/c10-8-1-6(9(11)18-8)7(15)4-13-3-5(2-12-13)14(16)17/h1-3H,4H2
InChIKeyRKDYINVLAFXWLZ-UHFFFAOYSA-N
MW395.03 g/mol
LogP3.26
Rot. Bonds4

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

1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 60733089) has the molecular formula C9H5Br2N3O3S and a molecular weight of 395.03 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID60733089
Molecular FormulaC9H5Br2N3O3S
Molecular Weight395.03 g/mol
Exact Mass392.84
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)c1cc(Br)sc1Br
InChIInChI=1S/C9H5Br2N3O3S/c10-8-1-6(9(11)18-8)7(15)4-13-3-5(2-12-13)14(16)17/h1-3H,4H2
InChIKeyRKDYINVLAFXWLZ-UHFFFAOYSA-N
XLogP3.26
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.03
LogP ≤ 53.26
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 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-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

N-hydroxy-2-(4-nitropyrazol-1-yl)acetamide
CID 131036166
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
1-methoxy-3-(4-nitropyrazol-1-yl)propan-2-one
CID 107507631
2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]acetamide
CID 60733166
methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19515974
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
1-(azepan-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 17383712
2-[carboxymethyl-[2-(4-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 63645061
1-(4-ethoxyphenyl)-2-(4-nitropyrazol-1-yl)ethanone
CID 60732931
N-benzyl-2-(4-nitropyrazol-1-yl)-N-phenylacetamide
CID 2982830
3-hydroxy-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]propanoic acid
CID 43357618
5-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylic acid
CID 43474344

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 60733089) is 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is RKDYINVLAFXWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2N3O3S/c10-8-1-6(9(11)18-8)7(15)4-13-3-5(2-12-13)14(16)17/h1-3H,4H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 395.03 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 60733089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).