5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride

C7H11ClN2O2S — CID 50896563

IUPAC5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)n(C(C)C)n1
InChIInChI=1S/C7H11ClN2O2S/c1-5(2)10-7(13(8,11)12)4-6(3)9-10/h4-5H,1-3H3
InChIKeyUNTCGGASZJGZSD-UHFFFAOYSA-N
MW222.70 g/mol
LogP1.70
Rot. Bonds2

About 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride

5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride (PubChem CID 50896563) has the molecular formula C7H11ClN2O2S and a molecular weight of 222.70 g/mol. Its IUPAC name is 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride.

Molecular Properties

Compound Name5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride
PubChem CID50896563
Molecular FormulaC7H11ClN2O2S
Molecular Weight222.70 g/mol
Exact Mass222.02
IUPAC Name5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride
SMILESCc1cc(S(=O)(=O)Cl)n(C(C)C)n1
InChIInChI=1S/C7H11ClN2O2S/c1-5(2)10-7(13(8,11)12)4-6(3)9-10/h4-5H,1-3H3
InChIKeyUNTCGGASZJGZSD-UHFFFAOYSA-N
XLogP1.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.70
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride?
The IUPAC name of 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride (CID 50896563) is 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride.
What is the SMILES notation for 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride?
The canonical SMILES for 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride is Cc1cc(S(=O)(=O)Cl)n(C(C)C)n1.
What is the InChIKey of 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride?
The InChIKey is UNTCGGASZJGZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O2S/c1-5(2)10-7(13(8,11)12)4-6(3)9-10/h4-5H,1-3H3.
What are the key properties of 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride?
5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride has a molecular weight of 222.70 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-ylpyrazole-3-sulfonyl chloride is sourced from PubChem (CID 50896563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).