3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride

C8H13ClN2O2S — CID 54593633

IUPAC3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-5(2)11-7(4)8(6(3)10-11)14(9,12)13/h5H,1-4H3
InChIKeySQDVWKASBVFCQE-UHFFFAOYSA-N
MW236.72 g/mol
LogP2.01
Rot. Bonds2

About 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride

3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride (PubChem CID 54593633) has the molecular formula C8H13ClN2O2S and a molecular weight of 236.72 g/mol. Its IUPAC name is 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
PubChem CID54593633
Molecular FormulaC8H13ClN2O2S
Molecular Weight236.72 g/mol
Exact Mass236.04
IUPAC Name3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride
SMILESCc1nn(C(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C8H13ClN2O2S/c1-5(2)11-7(4)8(6(3)10-11)14(9,12)13/h5H,1-4H3
InChIKeySQDVWKASBVFCQE-UHFFFAOYSA-N
XLogP2.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.72
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride (CID 54593633) is 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride is Cc1nn(C(C)C)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
The InChIKey is SQDVWKASBVFCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O2S/c1-5(2)11-7(4)8(6(3)10-11)14(9,12)13/h5H,1-4H3.
What are the key properties of 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride has a molecular weight of 236.72 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-propan-2-ylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 54593633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).