3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride

C11H16ClN3O5S — CID 114623676

IUPAC3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride
SMILESCC1(C)CC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C(C)(C)O1
InChIInChI=1S/C11H16ClN3O5S/c1-10(2)5-8(11(3,4)20-10)14-6-7(21(12,18)19)9(13-14)15(16)17/h6,8H,5H2,1-4H3
InChIKeyBJPBKQOSTGEIEX-UHFFFAOYSA-N
MW337.79 g/mol
LogP2.24
Rot. Bonds3

About 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride

3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride (PubChem CID 114623676) has the molecular formula C11H16ClN3O5S and a molecular weight of 337.79 g/mol. Its IUPAC name is 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride
PubChem CID114623676
Molecular FormulaC11H16ClN3O5S
Molecular Weight337.79 g/mol
Exact Mass337.05
IUPAC Name3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride
SMILESCC1(C)CC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C(C)(C)O1
InChIInChI=1S/C11H16ClN3O5S/c1-10(2)5-8(11(3,4)20-10)14-6-7(21(12,18)19)9(13-14)15(16)17/h6,8H,5H2,1-4H3
InChIKeyBJPBKQOSTGEIEX-UHFFFAOYSA-N
XLogP2.24
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride (CID 114623676) is 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride is CC1(C)CC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C(C)(C)O1.
What is the InChIKey of 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride?
The InChIKey is BJPBKQOSTGEIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O5S/c1-10(2)5-8(11(3,4)20-10)14-6-7(21(12,18)19)9(13-14)15(16)17/h6,8H,5H2,1-4H3.
What are the key properties of 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride?
3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride has a molecular weight of 337.79 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 114623676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).