5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride

C13H21ClN2O3S — CID 122171211

IUPAC5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride
SMILESCCC(C)OCc1c(S(=O)(=O)Cl)cnn1C1CCCC1
InChIInChI=1S/C13H21ClN2O3S/c1-3-10(2)19-9-12-13(20(14,17)18)8-15-16(12)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyJJWPDNDLWFZXFC-UHFFFAOYSA-N
MW320.84 g/mol
LogP3.24
Rot. Bonds6

About 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride

5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride (PubChem CID 122171211) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride
PubChem CID122171211
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride
SMILESCCC(C)OCc1c(S(=O)(=O)Cl)cnn1C1CCCC1
InChIInChI=1S/C13H21ClN2O3S/c1-3-10(2)19-9-12-13(20(14,17)18)8-15-16(12)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3
InChIKeyJJWPDNDLWFZXFC-UHFFFAOYSA-N
XLogP3.24
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride?
The IUPAC name of 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride (CID 122171211) is 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride is CCC(C)OCc1c(S(=O)(=O)Cl)cnn1C1CCCC1.
What is the InChIKey of 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride?
The InChIKey is JJWPDNDLWFZXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-3-10(2)19-9-12-13(20(14,17)18)8-15-16(12)11-6-4-5-7-11/h8,10-11H,3-7,9H2,1-2H3.
What are the key properties of 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride?
5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride has a molecular weight of 320.84 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butan-2-yloxymethyl)-1-cyclopentylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 122171211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).