methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate

C21H23N3O5S — CID 17200503

IUPACmethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-19(20(25)24(22(15)2)18-8-6-5-7-9-18)23(30(4,27)28)14-16-10-12-17(13-11-16)21(26)29-3/h5-13H,14H2,1-4H3
InChIKeyUIBLWWNNNRBPEQ-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.24
Rot. Bonds6

About methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate

methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate (PubChem CID 17200503) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
PubChem CID17200503
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namemethyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1
InChIInChI=1S/C21H23N3O5S/c1-15-19(20(25)24(22(15)2)18-8-6-5-7-9-18)23(30(4,27)28)14-16-10-12-17(13-11-16)21(26)29-3/h5-13H,14H2,1-4H3
InChIKeyUIBLWWNNNRBPEQ-UHFFFAOYSA-N
XLogP2.24
TPSA90.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
methyl 4-[[methyl(methylsulfonyl)amino]methyl]benzoate
CID 54485631
4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-ethoxycarbonylsulfamoyl]benzoate
CID 2338534
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 16514691
methyl 4-chloro-3-[[4-[(2,6-dimethyl-N-methylsulfonylanilino)methyl]benzoyl]amino]benzoate
CID 100731085
propyl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 24530638
methyl 4-[(N-piperidin-1-ylsulfonylanilino)methyl]benzoate
CID 159868704
propan-2-yl 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoate
CID 43004478
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30265732
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-(2,4,6-trimethylphenyl)sulfonylamino]-N-propylacetamide
CID 2089380
methyl 4-[(N-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]benzoate;hydrochloride
CID 146221567

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate (CID 17200503) is methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate is COC(=O)c1ccc(CN(c2c(C)n(C)n(-c3ccccc3)c2=O)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate?
The InChIKey is UIBLWWNNNRBPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-15-19(20(25)24(22(15)2)18-8-6-5-7-9-18)23(30(4,27)28)14-16-10-12-17(13-11-16)21(26)29-3/h5-13H,14H2,1-4H3.
What are the key properties of methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate?
methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate has a molecular weight of 429.50 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfonylamino]methyl]benzoate is sourced from PubChem (CID 17200503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).