2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

C17H21N3O2 — CID 110106384

IUPAC2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCC(Cc2ccn[nH]2)C1
InChIInChI=1S/C17H21N3O2/c21-17(22)16-6-2-1-5-14(16)12-20-9-3-4-13(11-20)10-15-7-8-18-19-15/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)(H,21,22)
InChIKeyBQTAAXLQHDDUFC-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds5

About 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid

2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 110106384) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID110106384
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCC(Cc2ccn[nH]2)C1
InChIInChI=1S/C17H21N3O2/c21-17(22)16-6-2-1-5-14(16)12-20-9-3-4-13(11-20)10-15-7-8-18-19-15/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)(H,21,22)
InChIKeyBQTAAXLQHDDUFC-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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid (CID 110106384) is 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCCC(Cc2ccn[nH]2)C1.
What is the InChIKey of 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is BQTAAXLQHDDUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(22)16-6-2-1-5-14(16)12-20-9-3-4-13(11-20)10-15-7-8-18-19-15/h1-2,5-8,13H,3-4,9-12H2,(H,18,19)(H,21,22).
What are the key properties of 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid?
2-[[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 2-[[3-(1H-pyrazol-5-ylmethyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 110106384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).