3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride

C12H17ClN4O2S — CID 82912439

IUPAC3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cncn2C(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN4O2S/c1-8(2)16-7-14-5-11(16)6-17-10(4)12(9(3)15-17)20(13,18)19/h5,7-8H,6H2,1-4H3
InChIKeyUYNSDWNAQZPQHT-UHFFFAOYSA-N
MW316.81 g/mol
LogP2.25
Rot. Bonds4

About 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 82912439) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID82912439
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Name3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCc1nn(Cc2cncn2C(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN4O2S/c1-8(2)16-7-14-5-11(16)6-17-10(4)12(9(3)15-17)20(13,18)19/h5,7-8H,6H2,1-4H3
InChIKeyUYNSDWNAQZPQHT-UHFFFAOYSA-N
XLogP2.25
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride (CID 82912439) is 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride is Cc1nn(Cc2cncn2C(C)C)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is UYNSDWNAQZPQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-8(2)16-7-14-5-11(16)6-17-10(4)12(9(3)15-17)20(13,18)19/h5,7-8H,6H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 316.81 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82912439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).