methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C25H30N4O5S — CID 16561741

IUPACmethyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1C
InChIInChI=1S/C25H30N4O5S/c1-16-7-12-21(35(32,33)28(4)5)15-23(16)26-25(31)19-8-10-20(11-9-19)29-18(3)22(17(2)27-29)13-14-24(30)34-6/h7-12,15H,13-14H2,1-6H3,(H,26,31)
InChIKeyHSOMOLQQDOFTEV-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.41
Rot. Bonds8

About methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 16561741) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID16561741
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Namemethyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1C
InChIInChI=1S/C25H30N4O5S/c1-16-7-12-21(35(32,33)28(4)5)15-23(16)26-25(31)19-8-10-20(11-9-19)29-18(3)22(17(2)27-29)13-14-24(30)34-6/h7-12,15H,13-14H2,1-6H3,(H,26,31)
InChIKeyHSOMOLQQDOFTEV-UHFFFAOYSA-N
XLogP3.41
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 46465185
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
methyl 3-[1-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 26312265
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 18200170
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 18228784
methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
CID 16561754
methyl 3-[3,5-dimethyl-1-[4-[[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
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methyl 3-[1-[4-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 60596692
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55706159
methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
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methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 16561741) is methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is HSOMOLQQDOFTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16-7-12-21(35(32,33)28(4)5)15-23(16)26-25(31)19-8-10-20(11-9-19)29-18(3)22(17(2)27-29)13-14-24(30)34-6/h7-12,15H,13-14H2,1-6H3,(H,26,31).
What are the key properties of methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 498.61 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 16561741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).