2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C25H30N4O5S — CID 142427744

IUPAC2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(26-25(31)23-16-22(27-29(23)4)20-8-6-5-7-9-20)19-10-12-21(13-11-19)35(32,33)17-24(30)34-15-14-28(2)3/h5-13,16,18H,14-15,17H2,1-4H3,(H,26,31)/t18-/m1/s1
InChIKeyGRDINZKXYXOJQX-GOSISDBHSA-N
MW498.61 g/mol
LogP2.46
Rot. Bonds10

About 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427744) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427744
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESC[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCN(C)C)cc1
InChIInChI=1S/C25H30N4O5S/c1-18(26-25(31)23-16-22(27-29(23)4)20-8-6-5-7-9-20)19-10-12-21(13-11-19)35(32,33)17-24(30)34-15-14-28(2)3/h5-13,16,18H,14-15,17H2,1-4H3,(H,26,31)/t18-/m1/s1
InChIKeyGRDINZKXYXOJQX-GOSISDBHSA-N
XLogP2.46
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

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Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide
CID 138756830
N-(2-morpholin-4-ylethyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 151104161
N-(3-morpholin-4-ylpropyl)-5-phenyl-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
CID 155513070
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752
2-[4-[[2-(Benzenesulfonyl)phenyl]methyl]-5-methyl-3-(morpholine-4-carbonyl)pyrazol-1-yl]acetic acid
CID 76335451
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
1-methyl-N-[4-[(2S)-2-(2-morpholin-4-ylethyl)cyclohexyl]sulfonylphenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 168275993
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-methylsulfonylphenyl)pyrazole-3-carboxamide
CID 129226769
3-(Morpholin-4-ylcarbonyl)-1-(piperidin-4-ylmethyl)-1,4-dihydrothiochromeno[4,3-c]pyrazole 5,5-dioxide
CID 52950520
[1-[(3S)-1-[2-(2-methoxyethylamino)ethyl]piperidin-3-yl]-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazol-3-yl]-morpholin-4-ylmethanone
CID 66581126

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427744) is 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(S(=O)(=O)CC(=O)OCCN(C)C)cc1.
What is the InChIKey of 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is GRDINZKXYXOJQX-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18(26-25(31)23-16-22(27-29(23)4)20-8-6-5-7-9-20)19-10-12-21(13-11-19)35(32,33)17-24(30)34-15-14-28(2)3/h5-13,16,18H,14-15,17H2,1-4H3,(H,26,31)/t18-/m1/s1.
What are the key properties of 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 498.61 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).