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

C12H21ClN2O3S — CID 122171182

IUPAC5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCCCOCc1c(S(=O)(=O)Cl)cnn1CC(C)C
InChIInChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)7-14-15(11)8-10(2)3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyKBQUNZOCECFAQT-UHFFFAOYSA-N
MW308.83 g/mol
LogP2.78
Rot. Bonds8

About 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 122171182) has the molecular formula C12H21ClN2O3S and a molecular weight of 308.83 g/mol. Its IUPAC name is 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID122171182
Molecular FormulaC12H21ClN2O3S
Molecular Weight308.83 g/mol
Exact Mass308.10
IUPAC Name5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCCCCOCc1c(S(=O)(=O)Cl)cnn1CC(C)C
InChIInChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)7-14-15(11)8-10(2)3/h7,10H,4-6,8-9H2,1-3H3
InChIKeyKBQUNZOCECFAQT-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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Related Compounds

3-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 122170414
1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride
CID 122171146
1-butyl-5-methylpyrazole-4-sulfonyl chloride
CID 19620104
1,5-diethylpyrazole-4-sulfonyl chloride
CID 45156551
5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride
CID 122171211
5-(butoxymethyl)-1-ethyl-4-iodopyrazole
CID 122170999
2-(2-butoxyethoxy)pyridine-3-sulfonyl chloride
CID 112572976
5-(butoxymethyl)-4-iodo-1-methylpyrazole
CID 122170998
4-bromo-5-chloro-1-(2-methylpropyl)pyrazole
CID 115042323
4-[3-(2-methylpropoxy)propoxy]benzenesulfonyl chloride
CID 90949891
2-(butoxymethyl)-4,5-dichloropyridazin-3-one
CID 70995502
ethyl 5-(butoxymethyl)-1-methylpyrazole-4-carboxylate
CID 116629704

Frequently Asked Questions

What is the IUPAC name of 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 122171182) is 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is CCCCOCc1c(S(=O)(=O)Cl)cnn1CC(C)C.
What is the InChIKey of 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is KBQUNZOCECFAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3S/c1-4-5-6-18-9-11-12(19(13,16)17)7-14-15(11)8-10(2)3/h7,10H,4-6,8-9H2,1-3H3.
What are the key properties of 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
5-(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 5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122171182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).