1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride

C8H13ClN2O2S — CID 62409302

IUPAC1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride
SMILESCCn1nc(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-4-11-8(14(9,12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3
InChIKeyYTZVNDZYAZUFOA-UHFFFAOYSA-N
MW236.72 g/mol
LogP1.95
Rot. Bonds3

About 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride

1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride (PubChem CID 62409302) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride
PubChem CID62409302
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride
SMILESCCn1nc(C(C)C)cc1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-4-11-8(14(9,12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3
InChIKeyYTZVNDZYAZUFOA-UHFFFAOYSA-N
XLogP1.95
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The IUPAC name of 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride (CID 62409302) is 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride is CCn1nc(C(C)C)cc1S(=O)(=O)Cl.
What is the InChIKey of 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride?
The InChIKey is YTZVNDZYAZUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-4-11-8(14(9,12)13)5-7(10-11)6(2)3/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride?
1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-propan-2-ylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 62409302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).