1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone

C9H7N3O3S — CID 11096629

IUPAC1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(-n2cccn2)s1
InChIInChI=1S/C9H7N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-5H,1H3
InChIKeyJOJTUTTZRSBYSY-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.04
Rot. Bonds3

About 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone

1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone (PubChem CID 11096629) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone
PubChem CID11096629
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])c(-n2cccn2)s1
InChIInChI=1S/C9H7N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-5H,1H3
InChIKeyJOJTUTTZRSBYSY-UHFFFAOYSA-N
XLogP2.04
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.04
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone?
The IUPAC name of 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone (CID 11096629) is 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone?
The canonical SMILES for 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone is CC(=O)c1cc([N+](=O)[O-])c(-n2cccn2)s1.
What is the InChIKey of 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone?
The InChIKey is JOJTUTTZRSBYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c1-6(13)8-5-7(12(14)15)9(16-8)11-4-2-3-10-11/h2-5H,1H3.
What are the key properties of 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone?
1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone has a molecular weight of 237.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-5-pyrazol-1-ylthiophen-2-yl)ethanone is sourced from PubChem (CID 11096629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).