methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate

C17H21N3O2 — CID 45221782

IUPACmethyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-17(21)14-6-4-13(5-7-14)11-20-10-2-3-15(12-20)16-8-9-18-19-16/h4-9,15H,2-3,10-12H2,1H3,(H,18,19)
InChIKeyADHUQDYAHQDLPE-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.58
Rot. Bonds4

About methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate

methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate (PubChem CID 45221782) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate
PubChem CID45221782
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Namemethyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1
InChIInChI=1S/C17H21N3O2/c1-22-17(21)14-6-4-13(5-7-14)11-20-10-2-3-15(12-20)16-8-9-18-19-16/h4-9,15H,2-3,10-12H2,1H3,(H,18,19)
InChIKeyADHUQDYAHQDLPE-UHFFFAOYSA-N
XLogP2.58
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate (CID 45221782) is methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(c3ccn[nH]3)C2)cc1.
What is the InChIKey of methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate?
The InChIKey is ADHUQDYAHQDLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-22-17(21)14-6-4-13(5-7-14)11-20-10-2-3-15(12-20)16-8-9-18-19-16/h4-9,15H,2-3,10-12H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 45221782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).