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

C10H13ClN4O4S — CID 82914911

IUPAC1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C)(C#N)CCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H13ClN4O4S/c1-10(2,7-12)4-3-5-14-6-8(20(11,18)19)9(13-14)15(16)17/h6H,3-5H2,1-2H3
InChIKeyAUCPPZUVSQOTLK-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.05
Rot. Bonds6

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

1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 82914911) has the molecular formula C10H13ClN4O4S and a molecular weight of 320.76 g/mol. Its IUPAC name is 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
PubChem CID82914911
Molecular FormulaC10H13ClN4O4S
Molecular Weight320.76 g/mol
Exact Mass320.03
IUPAC Name1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCC(C)(C#N)CCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C10H13ClN4O4S/c1-10(2,7-12)4-3-5-14-6-8(20(11,18)19)9(13-14)15(16)17/h6H,3-5H2,1-2H3
InChIKeyAUCPPZUVSQOTLK-UHFFFAOYSA-N
XLogP2.05
TPSA118.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.05
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-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride (CID 82914911) is 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride is CC(C)(C#N)CCCn1cc(S(=O)(=O)Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is AUCPPZUVSQOTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O4S/c1-10(2,7-12)4-3-5-14-6-8(20(11,18)19)9(13-14)15(16)17/h6H,3-5H2,1-2H3.
What are the key properties of 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride?
1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 320.76 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-4-methylpentyl)-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82914911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).