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

1-(2-fluoroethyl)-3-(methoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170361
1-(difluoromethyl)-3-(methoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170362
1-(2,2-difluoroethyl)-3-(methoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170366
3-(Ethoxymethyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-sulfonyl chloride
CID 122170368
3-(Methoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
CID 122170369
3-(ethoxymethyl)-1-(2-fluoroethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170374
1-(difluoromethyl)-3-(ethoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170375
1-(2,2-difluoroethyl)-3-(ethoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170379
3-(Propoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
CID 122170381
1-(2-fluoroethyl)-3-(propoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170386
1-(difluoromethyl)-3-(propoxymethyl)-1H-pyrazole-4-sulfonyl chloride
CID 122170387
1-(2,2-Difluoroethyl)-3-(propoxymethyl)pyrazole-4-sulfonyl chloride
CID 122170391

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).