1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride

C9H14ClN3O4S — CID 82929733

IUPAC1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCCC(CC)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14ClN3O4S/c1-3-7(4-2)5-12-6-8(18(10,16)17)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyAZDMZINKPLXQJN-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.15
Rot. Bonds6

About 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride

1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82929733) has the molecular formula C9H14ClN3O4S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82929733
Molecular FormulaC9H14ClN3O4S
Molecular Weight295.75 g/mol
Exact Mass295.04
IUPAC Name1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCCC(CC)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H14ClN3O4S/c1-3-7(4-2)5-12-6-8(18(10,16)17)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3
InChIKeyAZDMZINKPLXQJN-UHFFFAOYSA-N
XLogP2.15
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.15
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 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride (CID 82929733) is 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride is CCC(CC)Cn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is AZDMZINKPLXQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O4S/c1-3-7(4-2)5-12-6-8(18(10,16)17)9(11-12)13(14)15/h6-7H,3-5H2,1-2H3.
What are the key properties of 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 295.75 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82929733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).