methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate

C25H28N4O3 — CID 25284156

IUPACmethyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-25(31)21-9-7-20(8-10-21)18-28-15-12-22(13-16-28)29-23(11-14-26-29)27-24(30)17-19-5-3-2-4-6-19/h2-11,14,22H,12-13,15-18H2,1H3,(H,27,30)
InChIKeyBLAPSKKTRPSITL-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.69
Rot. Bonds7

About methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate (PubChem CID 25284156) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
PubChem CID25284156
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namemethyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-32-25(31)21-9-7-20(8-10-21)18-28-15-12-22(13-16-28)29-23(11-14-26-29)27-24(30)17-19-5-3-2-4-6-19/h2-11,14,22H,12-13,15-18H2,1H3,(H,27,30)
InChIKeyBLAPSKKTRPSITL-UHFFFAOYSA-N
XLogP3.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate (CID 25284156) is methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
The InChIKey is BLAPSKKTRPSITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-25(31)21-9-7-20(8-10-21)18-28-15-12-22(13-16-28)29-23(11-14-26-29)27-24(30)17-19-5-3-2-4-6-19/h2-11,14,22H,12-13,15-18H2,1H3,(H,27,30).
What are the key properties of methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate has a molecular weight of 432.52 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[5-[(2-phenylacetyl)amino]pyrazol-1-yl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 25284156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).