methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate

C5H4BrClN2O4S — CID 165462973

IUPACmethyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C5H4BrClN2O4S/c1-13-5(10)3-2(6)4(9-8-3)14(7,11)12/h1H3,(H,8,9)
InChIKeyUPBCWNPOXZXPOM-UHFFFAOYSA-N
MW303.52 g/mol
LogP0.89
Rot. Bonds2

About methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate

methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate (PubChem CID 165462973) has the molecular formula C5H4BrClN2O4S and a molecular weight of 303.52 g/mol. Its IUPAC name is methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
PubChem CID165462973
Molecular FormulaC5H4BrClN2O4S
Molecular Weight303.52 g/mol
Exact Mass301.88
IUPAC Namemethyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
SMILESCOC(=O)c1n[nH]c(S(=O)(=O)Cl)c1Br
InChIInChI=1S/C5H4BrClN2O4S/c1-13-5(10)3-2(6)4(9-8-3)14(7,11)12/h1H3,(H,8,9)
InChIKeyUPBCWNPOXZXPOM-UHFFFAOYSA-N
XLogP0.89
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.52
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 4-bromo-5-(methylsulfonylmethyl)-1H-pyrazole-3-carboxylate
CID 164907491
methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate
CID 18363150
methyl 5-(2-aminoethyl)-4-bromo-1H-pyrazole-3-carboxylate
CID 83900206
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
methyl 5-chlorosulfonyl-1,3-thiazole-4-carboxylate
CID 15077125
methyl 4-chloro-5-propyl-1H-pyrazole-3-carboxylate
CID 62080110
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
CID 1421248
methyl 3-bromo-2-chlorosulfonyl-4-fluorobenzoate
CID 164524306
methyl 6-oxo-4-phenyl-1H-pyridazine-3-carboxylate
CID 177237399
5-methoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998517

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate (CID 165462973) is methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate is COC(=O)c1n[nH]c(S(=O)(=O)Cl)c1Br.
What is the InChIKey of methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate?
The InChIKey is UPBCWNPOXZXPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrClN2O4S/c1-13-5(10)3-2(6)4(9-8-3)14(7,11)12/h1H3,(H,8,9).
What are the key properties of methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate?
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate has a molecular weight of 303.52 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 165462973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).