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

C9H5BrClN3O3S — CID 47300980

IUPAC2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1ccc(Cl)s1
InChIInChI=1S/C9H5BrClN3O3S/c10-5-3-13(12-9(5)14(16)17)4-6(15)7-1-2-8(11)18-7/h1-3H,4H2
InChIKeyPKEBHJUPKXCWIR-UHFFFAOYSA-N
MW350.58 g/mol
LogP3.15
Rot. Bonds4

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

2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 47300980) has the molecular formula C9H5BrClN3O3S and a molecular weight of 350.58 g/mol. Its IUPAC name is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID47300980
Molecular FormulaC9H5BrClN3O3S
Molecular Weight350.58 g/mol
Exact Mass348.89
IUPAC Name2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1ccc(Cl)s1
InChIInChI=1S/C9H5BrClN3O3S/c10-5-3-13(12-9(5)14(16)17)4-6(15)7-1-2-8(11)18-7/h1-3H,4H2
InChIKeyPKEBHJUPKXCWIR-UHFFFAOYSA-N
XLogP3.15
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.58
LogP ≤ 53.15
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 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone (CID 47300980) is 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone is O=C(Cn1cc(Br)c([N+](=O)[O-])n1)c1ccc(Cl)s1.
What is the InChIKey of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is PKEBHJUPKXCWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClN3O3S/c10-5-3-13(12-9(5)14(16)17)4-6(15)7-1-2-8(11)18-7/h1-3H,4H2.
What are the key properties of 2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone?
2-(4-bromo-3-nitropyrazol-1-yl)-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 350.58 g/mol, XLogP of 3.15, 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-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 47300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).