methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate

C30H30FN3O5 — CID 54765497

IUPACmethyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate
SMILESCOC(=O)C(NC(=O)CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC)cc2)n1)c1ccc(OC)c(C)c1
InChIInChI=1S/C30H30FN3O5/c1-19-16-21(8-14-27(19)38-3)29(30(36)39-4)32-28(35)15-9-23-18-26(20-6-5-7-22(31)17-20)34(33-23)24-10-12-25(37-2)13-11-24/h5-8,10-14,16-18,29H,9,15H2,1-4H3,(H,32,35)
InChIKeyILEGAUQBPLYHLM-UHFFFAOYSA-N
MW531.58 g/mol
LogP4.97
Rot. Bonds10

About methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate

methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate (PubChem CID 54765497) has the molecular formula C30H30FN3O5 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate
PubChem CID54765497
Molecular FormulaC30H30FN3O5
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Namemethyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate
SMILESCOC(=O)C(NC(=O)CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC)cc2)n1)c1ccc(OC)c(C)c1
InChIInChI=1S/C30H30FN3O5/c1-19-16-21(8-14-27(19)38-3)29(30(36)39-4)32-28(35)15-9-23-18-26(20-6-5-7-22(31)17-20)34(33-23)24-10-12-25(37-2)13-11-24/h5-8,10-14,16-18,29H,9,15H2,1-4H3,(H,32,35)
InChIKeyILEGAUQBPLYHLM-UHFFFAOYSA-N
XLogP4.97
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate?
The IUPAC name of methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate (CID 54765497) is methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate?
The canonical SMILES for methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate is COC(=O)C(NC(=O)CCc1cc(-c2cccc(F)c2)n(-c2ccc(OC)cc2)n1)c1ccc(OC)c(C)c1.
What is the InChIKey of methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate?
The InChIKey is ILEGAUQBPLYHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-19-16-21(8-14-27(19)38-3)29(30(36)39-4)32-28(35)15-9-23-18-26(20-6-5-7-22(31)17-20)34(33-23)24-10-12-25(37-2)13-11-24/h5-8,10-14,16-18,29H,9,15H2,1-4H3,(H,32,35).
What are the key properties of methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate?
methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate has a molecular weight of 531.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[5-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]propanoylamino]-2-(4-methoxy-3-methylphenyl)acetate is sourced from PubChem (CID 54765497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).