1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride

C9H10ClN5O4S — CID 82914832

IUPAC1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCc1nccn1CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H10ClN5O4S/c1-7-11-2-3-13(7)4-5-14-6-8(20(10,18)19)9(12-14)15(16)17/h2-3,6H,4-5H2,1H3
InChIKeyWEZWYPIUZJTRMF-UHFFFAOYSA-N
MW319.73 g/mol
LogP0.92
Rot. Bonds5

About 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride

1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82914832) has the molecular formula C9H10ClN5O4S and a molecular weight of 319.73 g/mol. Its IUPAC name is 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82914832
Molecular FormulaC9H10ClN5O4S
Molecular Weight319.73 g/mol
Exact Mass319.01
IUPAC Name1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
SMILESCc1nccn1CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H10ClN5O4S/c1-7-11-2-3-13(7)4-5-14-6-8(20(10,18)19)9(12-14)15(16)17/h2-3,6H,4-5H2,1H3
InChIKeyWEZWYPIUZJTRMF-UHFFFAOYSA-N
XLogP0.92
TPSA112.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.73
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride (CID 82914832) is 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride is Cc1nccn1CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is WEZWYPIUZJTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN5O4S/c1-7-11-2-3-13(7)4-5-14-6-8(20(10,18)19)9(12-14)15(16)17/h2-3,6H,4-5H2,1H3.
What are the key properties of 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride?
1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 319.73 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).