4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 110106383

IUPAC4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(Cc3ccn[nH]3)C2)cc1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-5-3-13(4-6-15)11-20-9-1-2-14(12-20)10-16-7-8-18-19-16/h3-8,14H,1-2,9-12H2,(H,18,19)(H,21,22)
InChIKeyGINYWHYJIVDBNV-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds5

About 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 110106383) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID110106383
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCCC(Cc3ccn[nH]3)C2)cc1
InChIInChI=1S/C17H21N3O2/c21-17(22)15-5-3-13(4-6-15)11-20-9-1-2-14(12-20)10-16-7-8-18-19-16/h3-8,14H,1-2,9-12H2,(H,18,19)(H,21,22)
InChIKeyGINYWHYJIVDBNV-UHFFFAOYSA-N
XLogP2.56
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (CID 110106383) is 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCCC(Cc3ccn[nH]3)C2)cc1.
What is the InChIKey of 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is GINYWHYJIVDBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(22)15-5-3-13(4-6-15)11-20-9-1-2-14(12-20)10-16-7-8-18-19-16/h3-8,14H,1-2,9-12H2,(H,18,19)(H,21,22).
What are the key properties of 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110106383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).