methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate

C7H9BrN2O4S — CID 164907491

IUPACmethyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CS(C)(=O)=O)c1Br
InChIInChI=1S/C7H9BrN2O4S/c1-14-7(11)6-5(8)4(9-10-6)3-15(2,12)13/h3H2,1-2H3,(H,9,10)
InChIKeySGVKDSPYEIORPZ-UHFFFAOYSA-N
MW297.13 g/mol
LogP0.50
Rot. Bonds3

About methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate

methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate (PubChem CID 164907491) has the molecular formula C7H9BrN2O4S and a molecular weight of 297.13 g/mol. Its IUPAC name is methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
PubChem CID164907491
Molecular FormulaC7H9BrN2O4S
Molecular Weight297.13 g/mol
Exact Mass295.95
IUPAC Namemethyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(CS(C)(=O)=O)c1Br
InChIInChI=1S/C7H9BrN2O4S/c1-14-7(11)6-5(8)4(9-10-6)3-15(2,12)13/h3H2,1-2H3,(H,9,10)
InChIKeySGVKDSPYEIORPZ-UHFFFAOYSA-N
XLogP0.50
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.13
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
CID 62080110
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
dimethyl 2-(methylsulfonylmethyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953729
4-bromo-5-ethyl-1H-pyrazole-3-carboxamide
CID 130118792
methyl 5-[methyl(methylsulfonyl)amino]-2H-triazole-4-carboxylate
CID 67215267
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517
4-bromo-N-(2-methoxyethyl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135803423

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate (CID 164907491) is methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(CS(C)(=O)=O)c1Br.
What is the InChIKey of methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate?
The InChIKey is SGVKDSPYEIORPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O4S/c1-14-7(11)6-5(8)4(9-10-6)3-15(2,12)13/h3H2,1-2H3,(H,9,10).
What are the key properties of methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate?
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate has a molecular weight of 297.13 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 164907491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).