methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate

C24H26N4O3 — CID 24819484

IUPACmethyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)19-10-8-18(9-11-19)16-27-13-3-5-20(17-27)23(29)26-21-6-2-7-22(15-21)28-14-4-12-25-28/h2,4,6-12,14-15,20H,3,5,13,16-17H2,1H3,(H,26,29)
InChIKeyXJRHAHBVEHAJEV-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.51
Rot. Bonds6

About methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate (PubChem CID 24819484) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate
PubChem CID24819484
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Namemethyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1
InChIInChI=1S/C24H26N4O3/c1-31-24(30)19-10-8-18(9-11-19)16-27-13-3-5-20(17-27)23(29)26-21-6-2-7-22(15-21)28-14-4-12-25-28/h2,4,6-12,14-15,20H,3,5,13,16-17H2,1H3,(H,26,29)
InChIKeyXJRHAHBVEHAJEV-UHFFFAOYSA-N
XLogP3.51
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate (CID 24819484) is methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(C(=O)Nc3cccc(-n4cccn4)c3)C2)cc1.
What is the InChIKey of methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is XJRHAHBVEHAJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-31-24(30)19-10-8-18(9-11-19)16-27-13-3-5-20(17-27)23(29)26-21-6-2-7-22(15-21)28-14-4-12-25-28/h2,4,6-12,14-15,20H,3,5,13,16-17H2,1H3,(H,26,29).
What are the key properties of methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 418.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-pyrazol-1-ylphenyl)carbamoyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24819484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).