ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate

C19H27N5O4S — CID 55861817

IUPACethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C19H27N5O4S/c1-4-28-19(25)22-10-12-23(13-11-22)29(26,27)20-14-18-15(2)21-24(16(18)3)17-8-6-5-7-9-17/h5-9,20H,4,10-14H2,1-3H3
InChIKeyLMIMAFIFWCKCMP-UHFFFAOYSA-N
MW421.52 g/mol
LogP1.60
Rot. Bonds6

About ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate

ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate (PubChem CID 55861817) has the molecular formula C19H27N5O4S and a molecular weight of 421.52 g/mol. Its IUPAC name is ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate
PubChem CID55861817
Molecular FormulaC19H27N5O4S
Molecular Weight421.52 g/mol
Exact Mass421.18
IUPAC Nameethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)CC1
InChIInChI=1S/C19H27N5O4S/c1-4-28-19(25)22-10-12-23(13-11-22)29(26,27)20-14-18-15(2)21-24(16(18)3)17-8-6-5-7-9-17/h5-9,20H,4,10-14H2,1-3H3
InChIKeyLMIMAFIFWCKCMP-UHFFFAOYSA-N
XLogP1.60
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164650
ethyl 4-[2-(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 7557092
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-methoxypropanamide
CID 35760836
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-(2,2-dimethylpropanoyl)piperazine-1-carboxamide
CID 87000312
1-(4-benzylsulfonylpiperazin-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 32648600
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-methylbenzenesulfonamide
CID 7028274
ethyl 4-[2-[4-(3,5-dimethyl-1-phenylpyrazol-4-yl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 90507505
2,6-dichloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 9191229
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-oxo-4-phenylbutanamide
CID 134013965
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 7028073
6-chloro-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]pyridine-3-sulfonamide
CID 9191231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate (CID 55861817) is ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)NCc2c(C)nn(-c3ccccc3)c2C)CC1.
What is the InChIKey of ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate?
The InChIKey is LMIMAFIFWCKCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S/c1-4-28-19(25)22-10-12-23(13-11-22)29(26,27)20-14-18-15(2)21-24(16(18)3)17-8-6-5-7-9-17/h5-9,20H,4,10-14H2,1-3H3.
What are the key properties of ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate?
ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylsulfamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 55861817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).