methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate

C18H22F2N4O4S — CID 19614473

IUPACmethyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1
InChIInChI=1S/C18H22F2N4O4S/c1-13-16(11-21-24(13)18(19)20)29(26,27)23-9-7-22(8-10-23)12-14-3-5-15(6-4-14)17(25)28-2/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeySFPRAGJAWNJCLE-UHFFFAOYSA-N
MW428.46 g/mol
LogP1.88
Rot. Bonds6

About methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate

methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate (PubChem CID 19614473) has the molecular formula C18H22F2N4O4S and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
PubChem CID19614473
Molecular FormulaC18H22F2N4O4S
Molecular Weight428.46 g/mol
Exact Mass428.13
IUPAC Namemethyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1
InChIInChI=1S/C18H22F2N4O4S/c1-13-16(11-21-24(13)18(19)20)29(26,27)23-9-7-22(8-10-23)12-14-3-5-15(6-4-14)17(25)28-2/h3-6,11,18H,7-10,12H2,1-2H3
InChIKeySFPRAGJAWNJCLE-UHFFFAOYSA-N
XLogP1.88
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
CID 27128637
dimethyl 2-[[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55488919
1-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-4-[(4-fluorophenyl)methyl]piperazine
CID 17022816
dimethyl 2-[[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]sulfonyl]benzene-1,4-dicarboxylate
CID 55461264
methyl 4-[[4-(3-bromophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 32691258
dimethyl 2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzene-1,4-dicarboxylate
CID 55361758
methyl 4-[[4-[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonylpiperazin-1-yl]methyl]benzoate
CID 19614455
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate (CID 19614473) is methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(S(=O)(=O)c3cnn(C(F)F)c3C)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate?
The InChIKey is SFPRAGJAWNJCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O4S/c1-13-16(11-21-24(13)18(19)20)29(26,27)23-9-7-22(8-10-23)12-14-3-5-15(6-4-14)17(25)28-2/h3-6,11,18H,7-10,12H2,1-2H3.
What are the key properties of methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate has a molecular weight of 428.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 19614473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).