1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride

C5H6ClN3O4S — CID 119031087

IUPAC1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride
SMILESCc1c([N+](=O)[O-])nn(C)c1S(=O)(=O)Cl
InChIInChI=1S/C5H6ClN3O4S/c1-3-4(9(10)11)7-8(2)5(3)14(6,12)13/h1-2H3
InChIKeyIRVLEGKFUZOCMB-UHFFFAOYSA-N
MW239.64 g/mol
LogP0.56
Rot. Bonds2

About 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride

1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride (PubChem CID 119031087) has the molecular formula C5H6ClN3O4S and a molecular weight of 239.64 g/mol. Its IUPAC name is 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride
PubChem CID119031087
Molecular FormulaC5H6ClN3O4S
Molecular Weight239.64 g/mol
Exact Mass238.98
IUPAC Name1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride
SMILESCc1c([N+](=O)[O-])nn(C)c1S(=O)(=O)Cl
InChIInChI=1S/C5H6ClN3O4S/c1-3-4(9(10)11)7-8(2)5(3)14(6,12)13/h1-2H3
InChIKeyIRVLEGKFUZOCMB-UHFFFAOYSA-N
XLogP0.56
TPSA95.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.64
LogP ≤ 50.56
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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Related Compounds

1,5-dimethyl-3-nitropyrazole-4-sulfonyl chloride
CID 130171290
4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
CID 98468395
1-methyl-5-methylsulfonyl-4-nitropyrazole
CID 105457047
2,5-dimethylpyrazole-3-sulfonyl chloride
CID 50896576
1-[2-(2-methylimidazol-1-yl)ethyl]-3-nitropyrazole-4-sulfonyl chloride
CID 82914832
5-(2-chloroethylsulfonyl)-3-ethyl-1-methyl-4-nitropyrazole
CID 66014218
4-chloro-5-hydrazinyl-2-methyl-6-nitropyridazin-3-one
CID 60919412
3-nitro-1-(2-propan-2-yloxyethyl)pyrazole-4-sulfonyl chloride
CID 115371411
1-(2-ethylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82929733
4-chloro-3-methyl-1-propylpyrazole-5-sulfonyl chloride
CID 50896522
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914828
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
CID 82914911

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride?
The IUPAC name of 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride (CID 119031087) is 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride?
The canonical SMILES for 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride is Cc1c([N+](=O)[O-])nn(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride?
The InChIKey is IRVLEGKFUZOCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClN3O4S/c1-3-4(9(10)11)7-8(2)5(3)14(6,12)13/h1-2H3.
What are the key properties of 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride?
1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride has a molecular weight of 239.64 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-nitropyrazole-5-sulfonyl chloride is sourced from PubChem (CID 119031087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).