methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate

C17H19BrF2N4O4S — CID 47079069

IUPACmethyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(C)c1Br
InChIInChI=1S/C17H19BrF2N4O4S/c1-11-14(18)15(17(25)28-2)21-24(11)10-22-6-8-23(9-7-22)29(26,27)16-12(19)4-3-5-13(16)20/h3-5H,6-10H2,1-2H3
InChIKeyCGIFCHAQHRNZTH-UHFFFAOYSA-N
MW493.33 g/mol
LogP1.98
Rot. Bonds5

About methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate

methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 47079069) has the molecular formula C17H19BrF2N4O4S and a molecular weight of 493.33 g/mol. Its IUPAC name is methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID47079069
Molecular FormulaC17H19BrF2N4O4S
Molecular Weight493.33 g/mol
Exact Mass492.03
IUPAC Namemethyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(C)c1Br
InChIInChI=1S/C17H19BrF2N4O4S/c1-11-14(18)15(17(25)28-2)21-24(11)10-22-6-8-23(9-7-22)29(26,27)16-12(19)4-3-5-13(16)20/h3-5H,6-10H2,1-2H3
InChIKeyCGIFCHAQHRNZTH-UHFFFAOYSA-N
XLogP1.98
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate (CID 47079069) is methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate is COC(=O)c1nn(CN2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c(C)c1Br.
What is the InChIKey of methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is CGIFCHAQHRNZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N4O4S/c1-11-14(18)15(17(25)28-2)21-24(11)10-22-6-8-23(9-7-22)29(26,27)16-12(19)4-3-5-13(16)20/h3-5H,6-10H2,1-2H3.
What are the key properties of methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate?
methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 493.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 47079069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).