1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride

C9H11ClN4O4S — CID 82914828

IUPAC1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C)(C#N)CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11ClN4O4S/c1-9(2,6-11)3-4-13-5-7(19(10,17)18)8(12-13)14(15)16/h5H,3-4H2,1-2H3
InChIKeyBGQBNTZKPBFORY-UHFFFAOYSA-N
MW306.73 g/mol
LogP1.66
Rot. Bonds5

About 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride

1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82914828) has the molecular formula C9H11ClN4O4S and a molecular weight of 306.73 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82914828
Molecular FormulaC9H11ClN4O4S
Molecular Weight306.73 g/mol
Exact Mass306.02
IUPAC Name1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C)(C#N)CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C9H11ClN4O4S/c1-9(2,6-11)3-4-13-5-7(19(10,17)18)8(12-13)14(15)16/h5H,3-4H2,1-2H3
InChIKeyBGQBNTZKPBFORY-UHFFFAOYSA-N
XLogP1.66
TPSA118.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.73
LogP ≤ 51.66
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 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride (CID 82914828) is 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride is CC(C)(C#N)CCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is BGQBNTZKPBFORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O4S/c1-9(2,6-11)3-4-13-5-7(19(10,17)18)8(12-13)14(15)16/h5H,3-4H2,1-2H3.
What are the key properties of 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride?
1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 306.73 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-3-methylbutyl)-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).