1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride

C12H10ClN3O2S — CID 116647153

IUPAC1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
SMILESCc1nn(Cc2ccccc2)c(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C12H10ClN3O2S/c1-9-11(7-14)12(19(13,17)18)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8H2,1H3
InChIKeyBNRYKFVZLXEYCL-UHFFFAOYSA-N
MW295.75 g/mol
LogP2.04
Rot. Bonds3

About 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride

1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride (PubChem CID 116647153) has the molecular formula C12H10ClN3O2S and a molecular weight of 295.75 g/mol. Its IUPAC name is 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
PubChem CID116647153
Molecular FormulaC12H10ClN3O2S
Molecular Weight295.75 g/mol
Exact Mass295.02
IUPAC Name1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride
SMILESCc1nn(Cc2ccccc2)c(S(=O)(=O)Cl)c1C#N
InChIInChI=1S/C12H10ClN3O2S/c1-9-11(7-14)12(19(13,17)18)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8H2,1H3
InChIKeyBNRYKFVZLXEYCL-UHFFFAOYSA-N
XLogP2.04
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The IUPAC name of 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride (CID 116647153) is 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The canonical SMILES for 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride is Cc1nn(Cc2ccccc2)c(S(=O)(=O)Cl)c1C#N.
What is the InChIKey of 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
The InChIKey is BNRYKFVZLXEYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O2S/c1-9-11(7-14)12(19(13,17)18)16(15-9)8-10-5-3-2-4-6-10/h2-6H,8H2,1H3.
What are the key properties of 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride?
1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride has a molecular weight of 295.75 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-cyano-3-methylpyrazole-5-sulfonyl chloride is sourced from PubChem (CID 116647153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).