1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone

C11H11N3O3S — CID 62023275

IUPAC1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCCc1ccc(C(=O)Cn2ccc([N+](=O)[O-])n2)s1
InChIInChI=1S/C11H11N3O3S/c1-2-8-3-4-10(18-8)9(15)7-13-6-5-11(12-13)14(16)17/h3-6H,2,7H2,1H3
InChIKeyCDKMLAJFPDNWDP-UHFFFAOYSA-N
MW265.29 g/mol
LogP2.30
Rot. Bonds5

About 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone

1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone (PubChem CID 62023275) has the molecular formula C11H11N3O3S and a molecular weight of 265.29 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
PubChem CID62023275
Molecular FormulaC11H11N3O3S
Molecular Weight265.29 g/mol
Exact Mass265.05
IUPAC Name1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone
SMILESCCc1ccc(C(=O)Cn2ccc([N+](=O)[O-])n2)s1
InChIInChI=1S/C11H11N3O3S/c1-2-8-3-4-10(18-8)9(15)7-13-6-5-11(12-13)14(16)17/h3-6H,2,7H2,1H3
InChIKeyCDKMLAJFPDNWDP-UHFFFAOYSA-N
XLogP2.30
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 52.30
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-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone (CID 62023275) is 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone is CCc1ccc(C(=O)Cn2ccc([N+](=O)[O-])n2)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
The InChIKey is CDKMLAJFPDNWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S/c1-2-8-3-4-10(18-8)9(15)7-13-6-5-11(12-13)14(16)17/h3-6H,2,7H2,1H3.
What are the key properties of 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone?
1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone has a molecular weight of 265.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-2-(3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 62023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).