methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C27H28N4O5 — CID 55706159

IUPACmethyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(N4C(=O)CCCC4=O)cc3)cc2)c1C
InChIInChI=1S/C27H28N4O5/c1-17-23(15-16-26(34)36-3)18(2)31(29-17)22-11-7-19(8-12-22)27(35)28-20-9-13-21(14-10-20)30-24(32)5-4-6-25(30)33/h7-14H,4-6,15-16H2,1-3H3,(H,28,35)
InChIKeyPJTHGWORYZVYTM-UHFFFAOYSA-N
MW488.54 g/mol
LogP3.89
Rot. Bonds7

About methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 55706159) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID55706159
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Namemethyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(N4C(=O)CCCC4=O)cc3)cc2)c1C
InChIInChI=1S/C27H28N4O5/c1-17-23(15-16-26(34)36-3)18(2)31(29-17)22-11-7-19(8-12-22)27(35)28-20-9-13-21(14-10-20)30-24(32)5-4-6-25(30)33/h7-14H,4-6,15-16H2,1-3H3,(H,28,35)
InChIKeyPJTHGWORYZVYTM-UHFFFAOYSA-N
XLogP3.89
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
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CID 6734049
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 55706159) is methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccc(N4C(=O)CCCC4=O)cc3)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is PJTHGWORYZVYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-17-23(15-16-26(34)36-3)18(2)31(29-17)22-11-7-19(8-12-22)27(35)28-20-9-13-21(14-10-20)30-24(32)5-4-6-25(30)33/h7-14H,4-6,15-16H2,1-3H3,(H,28,35).
What are the key properties of methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 488.54 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 55706159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).