methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate

C11H9BrN2O4S — CID 23537687

IUPACmethyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C11H9BrN2O4S/c1-18-11(15)10-9(12)7-14(13-10)19(16,17)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyDQOJJXBSVHGEBK-UHFFFAOYSA-N
MW345.17 g/mol
LogP1.67
Rot. Bonds3

About methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate

methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate (PubChem CID 23537687) has the molecular formula C11H9BrN2O4S and a molecular weight of 345.17 g/mol. Its IUPAC name is methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
PubChem CID23537687
Molecular FormulaC11H9BrN2O4S
Molecular Weight345.17 g/mol
Exact Mass343.95
IUPAC Namemethyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate
SMILESCOC(=O)c1nn(S(=O)(=O)c2ccccc2)cc1Br
InChIInChI=1S/C11H9BrN2O4S/c1-18-11(15)10-9(12)7-14(13-10)19(16,17)8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyDQOJJXBSVHGEBK-UHFFFAOYSA-N
XLogP1.67
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate?
The IUPAC name of methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate (CID 23537687) is methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate?
The canonical SMILES for methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate is COC(=O)c1nn(S(=O)(=O)c2ccccc2)cc1Br.
What is the InChIKey of methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate?
The InChIKey is DQOJJXBSVHGEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O4S/c1-18-11(15)10-9(12)7-14(13-10)19(16,17)8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate?
methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate has a molecular weight of 345.17 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(benzenesulfonyl)-4-bromopyrazole-3-carboxylate is sourced from PubChem (CID 23537687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).