3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride

C12H17ClN4O2S — CID 82876082

IUPAC3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCCc1nn(Cc2ccn(C)n2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN4O2S/c1-4-10-12(20(13,18)19)11(5-2)17(15-10)8-9-6-7-16(3)14-9/h6-7H,4-5,8H2,1-3H3
InChIKeyCYRJWEWPJSIESK-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.72
Rot. Bonds5

About 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride

3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride (PubChem CID 82876082) has the molecular formula C12H17ClN4O2S and a molecular weight of 316.81 g/mol. Its IUPAC name is 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
PubChem CID82876082
Molecular FormulaC12H17ClN4O2S
Molecular Weight316.81 g/mol
Exact Mass316.08
IUPAC Name3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride
SMILESCCc1nn(Cc2ccn(C)n2)c(CC)c1S(=O)(=O)Cl
InChIInChI=1S/C12H17ClN4O2S/c1-4-10-12(20(13,18)19)11(5-2)17(15-10)8-9-6-7-16(3)14-9/h6-7H,4-5,8H2,1-3H3
InChIKeyCYRJWEWPJSIESK-UHFFFAOYSA-N
XLogP1.72
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride (CID 82876082) is 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride is CCc1nn(Cc2ccn(C)n2)c(CC)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
The InChIKey is CYRJWEWPJSIESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O2S/c1-4-10-12(20(13,18)19)11(5-2)17(15-10)8-9-6-7-16(3)14-9/h6-7H,4-5,8H2,1-3H3.
What are the key properties of 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride?
3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride has a molecular weight of 316.81 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 82876082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).