1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride

C12H11ClN4O2S — CID 82911604

IUPAC1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cccnc2C#N)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H11ClN4O2S/c1-8-12(20(13,18)19)9(2)17(16-8)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3
InChIKeyNJWCEYFUYFIRKO-UHFFFAOYSA-N
MW310.77 g/mol
LogP1.74
Rot. Bonds3

About 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride

1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride (PubChem CID 82911604) has the molecular formula C12H11ClN4O2S and a molecular weight of 310.77 g/mol. Its IUPAC name is 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
PubChem CID82911604
Molecular FormulaC12H11ClN4O2S
Molecular Weight310.77 g/mol
Exact Mass310.03
IUPAC Name1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cccnc2C#N)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H11ClN4O2S/c1-8-12(20(13,18)19)9(2)17(16-8)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3
InChIKeyNJWCEYFUYFIRKO-UHFFFAOYSA-N
XLogP1.74
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride (CID 82911604) is 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride is Cc1nn(Cc2cccnc2C#N)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
The InChIKey is NJWCEYFUYFIRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2S/c1-8-12(20(13,18)19)9(2)17(16-8)7-10-4-3-5-15-11(10)6-14/h3-5H,7H2,1-2H3.
What are the key properties of 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride?
1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride has a molecular weight of 310.77 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyano-3-pyridinyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82911604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).