1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride

C12H13ClN2O3S — CID 55071101

IUPAC1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride
SMILESCOCc1cc(S(=O)(=O)Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H13ClN2O3S/c1-18-9-11-7-12(19(13,16)17)15(14-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyHVECKLYFDXRXHY-UHFFFAOYSA-N
MW300.77 g/mol
LogP2.01
Rot. Bonds5

About 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride

1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride (PubChem CID 55071101) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride.

Molecular Properties

Compound Name1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride
PubChem CID55071101
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride
SMILESCOCc1cc(S(=O)(=O)Cl)n(Cc2ccccc2)n1
InChIInChI=1S/C12H13ClN2O3S/c1-18-9-11-7-12(19(13,16)17)15(14-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
InChIKeyHVECKLYFDXRXHY-UHFFFAOYSA-N
XLogP2.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride?
The IUPAC name of 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride (CID 55071101) is 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride.
What is the SMILES notation for 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride?
The canonical SMILES for 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride is COCc1cc(S(=O)(=O)Cl)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride?
The InChIKey is HVECKLYFDXRXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3S/c1-18-9-11-7-12(19(13,16)17)15(14-11)8-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3.
What are the key properties of 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride?
1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride has a molecular weight of 300.77 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(methoxymethyl)pyrazole-5-sulfonyl chloride is sourced from PubChem (CID 55071101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).