methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

C25H28N4O4 — CID 46465185

IUPACmethyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-15-14-19(24(31)26-4)8-12-22(15)27-25(32)18-6-9-20(10-7-18)29-17(3)21(16(2)28-29)11-13-23(30)33-5/h6-10,12,14H,11,13H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyUFESYNDQIBVXRV-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.52
Rot. Bonds7

About methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 46465185) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID46465185
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCNC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)c(C)c1
InChIInChI=1S/C25H28N4O4/c1-15-14-19(24(31)26-4)8-12-22(15)27-25(32)18-6-9-20(10-7-18)29-17(3)21(16(2)28-29)11-13-23(30)33-5/h6-10,12,14H,11,13H2,1-5H3,(H,26,31)(H,27,32)
InChIKeyUFESYNDQIBVXRV-UHFFFAOYSA-N
XLogP3.52
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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methyl 3-[1-[4-[(6-acetamido-1,3-benzothiazol-2-yl)carbamoyl]phenyl]-3,5-dimethylpyrazol-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-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 46465185) is methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is CNC(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)c(C)c1.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is UFESYNDQIBVXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-15-14-19(24(31)26-4)8-12-22(15)27-25(32)18-6-9-20(10-7-18)29-17(3)21(16(2)28-29)11-13-23(30)33-5/h6-10,12,14H,11,13H2,1-5H3,(H,26,31)(H,27,32).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 448.52 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 46465185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).