1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride

C13H18ClN3O2S2 — CID 82915931

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(Cc2nc(C)c(C)s2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClN3O2S2/c1-5-10-13(21(14,18)19)11(6-2)17(16-10)7-12-15-8(3)9(4)20-12/h5-7H2,1-4H3
InChIKeyXKPDBTXDUFLXKQ-UHFFFAOYSA-N
MW347.89 g/mol
LogP3.06
Rot. Bonds5

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride (PubChem CID 82915931) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
PubChem CID82915931
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride
SMILESCCc1nn(Cc2nc(C)c(C)s2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C13H18ClN3O2S2/c1-5-10-13(21(14,18)19)11(6-2)17(16-10)7-12-15-8(3)9(4)20-12/h5-7H2,1-4H3
InChIKeyXKPDBTXDUFLXKQ-UHFFFAOYSA-N
XLogP3.06
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride (CID 82915931) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride is CCc1nn(Cc2nc(C)c(C)s2)c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
The InChIKey is XKPDBTXDUFLXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-5-10-13(21(14,18)19)11(6-2)17(16-10)7-12-15-8(3)9(4)20-12/h5-7H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride has a molecular weight of 347.89 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3,5-diethylpyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82915931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).