1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride

C10H17ClN2O3S — CID 122171146

IUPAC1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCOCc1c(S(=O)(=O)Cl)cnn1C(C)CC
InChIInChI=1S/C10H17ClN2O3S/c1-4-8(3)13-9(7-16-5-2)10(6-12-13)17(11,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyOJORINCCXKUPHX-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.32
Rot. Bonds6

About 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride

1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride (PubChem CID 122171146) has the molecular formula C10H17ClN2O3S and a molecular weight of 280.78 g/mol. Its IUPAC name is 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride
PubChem CID122171146
Molecular FormulaC10H17ClN2O3S
Molecular Weight280.78 g/mol
Exact Mass280.06
IUPAC Name1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride
SMILESCCOCc1c(S(=O)(=O)Cl)cnn1C(C)CC
InChIInChI=1S/C10H17ClN2O3S/c1-4-8(3)13-9(7-16-5-2)10(6-12-13)17(11,14)15/h6,8H,4-5,7H2,1-3H3
InChIKeyOJORINCCXKUPHX-UHFFFAOYSA-N
XLogP2.32
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(butoxymethyl)-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 122171182
4-bromo-1-butan-2-yl-5-(2-methylpropoxymethyl)pyrazole
CID 122171107
1-(2-fluoroethyl)-5-(2-methylpropoxymethyl)pyrazole-4-sulfonyl chloride
CID 122171192
5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride
CID 122171211
1,5-diethylpyrazole-4-sulfonyl chloride
CID 45156551
5-(butan-2-yloxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole-4-sulfonyl chloride
CID 122171213
1-butan-2-yl-5-chloro-3-(2-methylpropyl)pyrazole-4-sulfonyl chloride
CID 82919096
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
CID 172748039
(4-bromo-1-butan-2-ylpyrazol-5-yl)methanol
CID 132586797
1-butyl-5-methylpyrazole-4-sulfonyl chloride
CID 19620104
1-(3-ethoxypropyl)pyrazole-4-sulfonyl chloride
CID 65180837
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride (CID 122171146) is 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride is CCOCc1c(S(=O)(=O)Cl)cnn1C(C)CC.
What is the InChIKey of 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride?
The InChIKey is OJORINCCXKUPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O3S/c1-4-8(3)13-9(7-16-5-2)10(6-12-13)17(11,14)15/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride?
1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride has a molecular weight of 280.78 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-(ethoxymethyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122171146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).