3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride

C8H12ClN3O5S — CID 115371411

IUPAC3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
SMILESCC(C)OCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12ClN3O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGUDXFDBWOMPCQA-UHFFFAOYSA-N
MW297.72 g/mol
LogP1.14
Rot. Bonds6

About 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride (PubChem CID 115371411) has the molecular formula C8H12ClN3O5S and a molecular weight of 297.72 g/mol. Its IUPAC name is 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
PubChem CID115371411
Molecular FormulaC8H12ClN3O5S
Molecular Weight297.72 g/mol
Exact Mass297.02
IUPAC Name3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
SMILESCC(C)OCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C8H12ClN3O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGUDXFDBWOMPCQA-UHFFFAOYSA-N
XLogP1.14
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 51.14
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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Related Compounds

3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonamide
CID 115371455
3-nitro-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-sulfonyl chloride
CID 113296457
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
1-[2-(3-methylbutoxy)ethyl]-3-nitropyrazole-4-sulfonamide
CID 115371473
6-(4-chlorosulfonyl-3-nitropyrazol-1-yl)hexanoic acid
CID 113296462
1-(2-imidazol-1-ylethyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914301
1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914832
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911
3-nitro-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
CID 82914246
4-bromo-1-[2-(2-methylpropoxy)ethyl]-3-nitropyrazole
CID 106455810
1-[(5-bromo-2-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371415

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride (CID 115371411) is 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride is CC(C)OCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is GUDXFDBWOMPCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O5S/c1-6(2)17-4-3-11-5-7(18(9,15)16)8(10-11)12(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride?
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 297.72 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 115371411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).