3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

C12H21ClN2O3S — CID 122170414

IUPAC3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCCCOCc1nn(CC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)8-15(14-11)7-10(2)3/h8,10H,4-7,9H2,1-3H3
InChIKeyYIHJKFBLQFPKCV-UHFFFAOYSA-N
MW308.83 g/mol
LogP2.78
Rot. Bonds8

About 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 122170414) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID122170414
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC Name3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCCCOCc1nn(CC(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)8-15(14-11)7-10(2)3/h8,10H,4-7,9H2,1-3H3
InChIKeyYIHJKFBLQFPKCV-UHFFFAOYSA-N
XLogP2.78
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 122170414) is 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is CCCCOCc1nn(CC(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is YIHJKFBLQFPKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)8-15(14-11)7-10(2)3/h8,10H,4-7,9H2,1-3H3.
What are the key properties of 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 308.83 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122170414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).