1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride

C13H12ClN3O2S — CID 82912440

IUPAC1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H12ClN3O2S/c1-9-13(20(14,18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3
InChIKeyIRFKODIKEPKRJT-UHFFFAOYSA-N
MW309.78 g/mol
LogP2.35
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride

1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 82912440) has the molecular formula C13H12ClN3O2S and a molecular weight of 309.78 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID82912440
Molecular FormulaC13H12ClN3O2S
Molecular Weight309.78 g/mol
Exact Mass309.03
IUPAC Name1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C13H12ClN3O2S/c1-9-13(20(14,18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3
InChIKeyIRFKODIKEPKRJT-UHFFFAOYSA-N
XLogP2.35
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.78
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 82912440) is 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride is Cc1nn(Cc2cccc(C#N)c2)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is IRFKODIKEPKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2S/c1-9-13(20(14,18)19)10(2)17(16-9)8-12-5-3-4-11(6-12)7-15/h3-6H,8H2,1-2H3.
What are the key properties of 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 309.78 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).