methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate

C16H20N4O4S — CID 56907464

IUPACmethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H20N4O4S/c1-24-16(21)15-13(11-17-18-15)12-19-7-9-20(10-8-19)25(22,23)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18)
InChIKeyUBMSSCVJEDOWSK-UHFFFAOYSA-N
MW364.43 g/mol
LogP0.70
Rot. Bonds5

About methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate

methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 56907464) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID56907464
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Namemethyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H20N4O4S/c1-24-16(21)15-13(11-17-18-15)12-19-7-9-20(10-8-19)25(22,23)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18)
InChIKeyUBMSSCVJEDOWSK-UHFFFAOYSA-N
XLogP0.70
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
methyl 3-(4-benzylpiperazin-1-yl)sulfonylbenzoate
CID 31699946
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
methyl 4-[[4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]benzoyl]amino]benzoate
CID 43920302
1-(benzenesulfonyl)-4-[(6-methoxy-3-pyridinyl)methyl]piperazine
CID 53185153
1-[(2-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine;oxalic acid
CID 90483336
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-(benzenesulfonyl)-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 90483917
4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-N-propan-2-ylbenzamide
CID 43918409
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-2,6-dimethoxybenzamide
CID 29195699
1-(benzenesulfonyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine
CID 22204929
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine;oxalic acid
CID 126477381

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate (CID 56907464) is methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is UBMSSCVJEDOWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-24-16(21)15-13(11-17-18-15)12-19-7-9-20(10-8-19)25(22,23)14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3,(H,17,18).
What are the key properties of methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate?
methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 364.43 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 56907464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).